
 Ac-Peptide YY(25-36)

236238  0  0  0  0  0  0  0  0999 V2000
   10.2020    4.1792  -10.3046 C   0  0  0  0  0
    9.1900    5.3147  -10.1281 C   0  0  0  0  0
    7.8595    4.9238  -10.7716 C   0  0  0  0  0
    9.0525    5.6734   -8.6318 C   0  0  0  0  0
    8.1737    6.9174   -8.3862 C   0  0  0  0  0
    6.7611    6.5835   -7.8773 C   0  0  0  0  0
    6.2566    5.3953   -7.8681 N   0  0  0  0  0
    4.8893    5.2002   -7.3329 C   0  0  0  0  0
    3.8452    5.7414   -8.3175 C   0  0  0  0  0
    2.8269    6.5559   -7.5880 C   0  0  0  0  0
    1.5616    6.3831   -7.6794 N   0  0  0  0  0
    3.3397    7.5462   -6.8453 O   0  0  0  0  0
    4.6755    3.6969   -7.2208 C   0  0  0  0  0
    3.6483    3.1950   -6.6515 N   0  0  0  0  0
    3.2437    1.7823   -6.7690 C   0  0  0  0  0
    3.0900    1.3771   -8.2480 C   0  0  0  0  0
    2.1850    0.1549   -8.5078 C   0  0  0  0  0
    0.7334    0.3995   -8.0908 C   0  0  0  0  0
    2.2292   -0.2009   -9.9988 C   0  0  0  0  0
    4.1204    0.8116   -5.9800 C   0  0  0  0  0
    3.6020   -0.0437   -5.1827 N   0  0  0  0  0
    4.2973   -1.1669   -4.5412 C   0  0  0  0  0
    5.3849   -1.8945   -5.3783 C   0  0  0  0  0
    6.8401   -1.5140   -5.0781 C   0  0  0  0  0
    5.2590   -3.4180   -5.1937 C   0  0  0  0  0
    4.6333   -0.8902   -3.0705 C   0  0  0  0  0
    5.6814   -0.2726   -2.6649 N   0  0  0  0  0
    6.1045   -0.3221   -1.2355 C   0  0  0  0  0
    6.5421   -1.7515   -0.8130 C   0  0  0  0  0
    7.4057   -1.7442    0.4435 C   0  0  0  0  0
    5.4255   -2.6097   -0.5471 O   0  0  0  0  0
    5.1762    0.3804   -0.2405 C   0  0  0  0  0
    5.2593    1.6513   -0.0033 N   0  0  0  0  0
    4.4463    2.1252    1.1461 C   0  0  0  0  0
    5.2941    2.0001    2.4247 C   0  0  0  0  0
    4.4358    1.7239    3.6668 C   0  0  0  0  0
    5.2301    1.9141    4.9606 C   0  0  0  0  0
    5.4894    3.3260    5.1829 N   0  0  0  0  0
    4.5695    4.1488    5.7340 C   0  0  0  0  0
    3.3974    3.7992    6.1152 N   0  0  0  0  0
    5.0301    5.4130    5.8103 N   0  0  0  0  0
    3.9551    3.5754    0.9790 C   0  0  0  0  0
    4.5227    4.6491    0.5793 N   0  0  0  0  0
    5.8777    4.7411    0.0618 C   0  0  0  0  0
    6.7701    5.3580    1.1614 C   0  0  0  0  0
    8.2543    5.3666    0.7987 C   0  0  0  0  0
    8.9067    4.0676    1.1539 C   0  0  0  0  0
    9.3259    3.7769    2.3305 N   0  0  0  0  0
    9.0198    3.1927    0.1514 O   0  0  0  0  0
    5.8002    5.6671   -1.1639 C   0  0  0  0  0
    5.7092    5.4332   -2.4198 N   0  0  0  0  0
    5.6135    4.0869   -2.9997 C   0  0  0  0  0
    6.8603    3.2579   -2.6696 C   0  0  0  0  0
    7.5948    2.7625   -3.9170 C   0  0  0  0  0
    8.7783    1.8741   -3.5366 C   0  0  0  0  0
    9.6144    1.6592   -4.6919 N   0  0  0  0  0
   10.7390    2.3234   -5.0198 C   0  0  0  0  0
   11.4114    3.1591   -4.3197 N   0  0  0  0  0
   11.1559    2.0310   -6.2664 N   0  0  0  0  0
    4.2242    3.4610   -2.7606 C   0  0  0  0  0
    3.1909    4.1604   -2.4638 N   0  0  0  0  0
    1.8274    3.6066   -2.3653 C   0  0  0  0  0
    1.2843    3.1299   -3.7222 C   0  0  0  0  0
   -0.2102    2.8794   -3.6837 C   0  0  0  0  0
   -1.1158    3.9145   -3.9519 C   0  0  0  0  0
   -2.4926    3.6964   -3.8485 C   0  0  0  0  0
   -2.9623    2.4416   -3.4726 C   0  0  0  0  0
   -2.0808    1.4025   -3.2086 C   0  0  0  0  0
   -0.7069    1.6194   -3.3167 C   0  0  0  0  0
   -4.2967    2.1899   -3.3444 O   0  0  0  0  0
    1.6862    2.5248   -1.2976 C   0  0  0  0  0
    2.2156    1.3503   -1.3313 N   0  0  0  0  0
    0.8924    2.8106   -0.2519 O   0  0  0  0  0
    4.1118    2.1522   -3.0390 O   0  0  0  0  0
    5.8295    6.9805   -0.8684 O   0  0  0  0  0
    2.6857    3.7534    1.4233 O   0  0  0  0  0
    4.3603   -0.4233    0.4700 O   0  0  0  0  0
    3.7685   -1.4360   -2.1939 O   0  0  0  0  0
    5.4330    0.8607   -6.2381 O   0  0  0  0  0
    5.6363    2.9539   -7.8016 O   0  0  0  0  0
    6.1017    7.6985   -7.4805 O   0  0  0  0  0
    8.7772    7.7585   -7.3368 N   0  0  0  0  0
    9.7444    8.5328   -7.6742 C   0  0  0  0  0
   10.4355    9.4776   -6.6975 C   0  0  0  0  0
    9.4215   10.0250   -5.6786 C   0  0  0  0  0
    9.9483   11.2036   -4.8869 C   0  0  0  0  0
   10.0904   12.4603   -5.4939 C   0  0  0  0  0
   10.6148   13.5361   -4.7766 C   0  0  0  0  0
   10.9889   13.3612   -3.4503 C   0  0  0  0  0
   10.8473   12.1263   -2.8259 C   0  0  0  0  0
   10.3278   11.0480   -3.5460 C   0  0  0  0  0
   11.4981   14.4383   -2.7871 O   0  0  0  0  0
   11.4648    8.6712   -6.0354 N   0  0  0  0  0
   12.5879    9.2132   -5.7398 C   0  0  0  0  0
   13.7029    8.4442   -5.0419 C   0  0  0  0  0
   13.1650    7.8886   -3.7124 C   0  0  0  0  0
   14.2797    7.3869   -2.8603 C   0  0  0  0  0
   15.0710    7.9935   -1.9122 C   0  0  0  0  0
   16.0645    7.1459   -1.4978 N   0  0  0  0  0
   15.8336    6.0104   -2.1210 C   0  0  0  0  0
   14.7637    6.1079   -2.9641 N   0  0  0  0  0
   14.0866    7.3387   -5.9252 N   0  0  0  0  0
   15.2070    7.2749   -6.5375 C   0  0  0  0  0
   16.4073    8.2296   -6.5238 C   0  0  0  0  0
   16.0474    9.6253   -7.0463 C   0  0  0  0  0
   17.2733   10.3498   -7.6045 C   0  0  0  0  0
   16.9258   11.7703   -8.0517 C   0  0  0  0  0
   18.0812   12.3909   -8.6772 N   0  0  0  0  0
   18.3980   12.1433   -9.9689 C   0  0  0  0  0
   17.6349   11.5545  -10.8128 N   0  0  0  0  0
   19.6324   12.5908  -10.2705 N   0  0  0  0  0
   16.8935    8.3166   -5.1411 N   0  0  0  0  0
   17.9662    7.6989   -4.8133 C   0  0  0  0  0
   18.9080    6.9181   -5.6704 C   0  0  0  0  0
   18.3275    7.7057   -3.5234 O   0  0  0  0  0
   15.3877    6.1846   -7.3173 O   0  0  0  0  0
   12.8587   10.4968   -6.0417 O   0  0  0  0  0
   10.2676    8.5312   -8.9203 O   0  0  0  0  0
   11.1785    4.4607   -9.8972 H   0  0  0  0  0
   10.3410    3.9437  -11.3653 H   0  0  0  0  0
    9.8704    3.2682   -9.7950 H   0  0  0  0  0
    9.5813    6.1910  -10.6610 H   0  0  0  0  0
    7.4160    4.0568  -10.2719 H   0  0  0  0  0
    8.0034    4.6648  -11.8264 H   0  0  0  0  0
    7.1399    5.7468  -10.7368 H   0  0  0  0  0
   10.0642    5.8535   -8.2440 H   0  0  0  0  0
    8.6829    4.8030   -8.0768 H   0  0  0  0  0
    8.0346    7.4991   -9.3070 H   0  0  0  0  0
    4.8205    5.5991   -6.3143 H   0  0  0  0  0
    3.3293    4.9404   -8.8600 H   0  0  0  0  0
    4.2898    6.3933   -9.0783 H   0  0  0  0  0
    1.0311    7.0481   -7.1188 H   0  0  0  0  0
    2.6415    8.0446   -6.3897 H   0  0  0  0  0
    2.2549    1.7464   -6.3029 H   0  0  0  0  0
    4.0781    1.1611   -8.6733 H   0  0  0  0  0
    2.6926    2.2296   -8.8159 H   0  0  0  0  0
    2.5695   -0.7053   -7.9463 H   0  0  0  0  0
    0.3384    1.3140   -8.5464 H   0  0  0  0  0
    0.6370    0.4897   -7.0051 H   0  0  0  0  0
    0.0936   -0.4339   -8.4005 H   0  0  0  0  0
    1.8534    0.6236  -10.6148 H   0  0  0  0  0
    1.6180   -1.0847  -10.2083 H   0  0  0  0  0
    3.2535   -0.4216  -10.3176 H   0  0  0  0  0
    3.4840   -1.9057   -4.4900 H   0  0  0  0  0
    5.1969   -1.7006   -6.4420 H   0  0  0  0  0
    7.1770   -1.9283   -4.1222 H   0  0  0  0  0
    7.0027   -0.4358   -5.0519 H   0  0  0  0  0
    7.5013   -1.9227   -5.8509 H   0  0  0  0  0
    5.3950   -3.7027   -4.1445 H   0  0  0  0  0
    6.0108   -3.9471   -5.7892 H   0  0  0  0  0
    4.2748   -3.7722   -5.5183 H   0  0  0  0  0
    7.0273    0.2738   -1.2145 H   0  0  0  0  0
    7.1168   -2.2143   -1.6237 H   0  0  0  0  0
    7.7117   -2.7655    0.6969 H   0  0  0  0  0
    6.8512   -1.3660    1.3093 H   0  0  0  0  0
    8.3047   -1.1361    0.3076 H   0  0  0  0  0
    4.9039   -2.6619   -1.3736 H   0  0  0  0  0
    3.5454    1.5086    1.2442 H   0  0  0  0  0
    5.8857    2.9052    2.5727 H   0  0  0  0  0
    6.0185    1.1807    2.3298 H   0  0  0  0  0
    4.0753    0.6893    3.6194 H   0  0  0  0  0
    3.5510    2.3698    3.6707 H   0  0  0  0  0
    6.1847    1.3800    4.8939 H   0  0  0  0  0
    4.6867    1.4841    5.8098 H   0  0  0  0  0
    6.4449    3.5428    5.4387 H   0  0  0  0  0
    2.9089    4.6071    6.5012 H   0  0  0  0  0
    4.3068    6.1082    5.9388 H   0  0  0  0  0
    5.6030    5.6503    5.0074 H   0  0  0  0  0
    6.2843    3.7780   -0.2261 H   0  0  0  0  0
    6.6249    4.8266    2.1074 H   0  0  0  0  0
    6.4555    6.3888    1.3681 H   0  0  0  0  0
    8.7616    6.1506    1.3746 H   0  0  0  0  0
    8.4236    5.5929   -0.2589 H   0  0  0  0  0
    9.7422    2.8487    2.3769 H   0  0  0  0  0
    9.4478    2.3764    0.4456 H   0  0  0  0  0
    5.6127    4.2590   -4.0853 H   0  0  0  0  0
    6.6048    2.4036   -2.0454 H   0  0  0  0  0
    7.5825    3.8582   -2.1041 H   0  0  0  0  0
    7.9427    3.6269   -4.4967 H   0  0  0  0  0
    6.9117    2.2019   -4.5628 H   0  0  0  0  0
    8.4127    0.9047   -3.1806 H   0  0  0  0  0
    9.3456    2.3093   -2.7077 H   0  0  0  0  0
    9.3279    0.9168   -5.3169 H   0  0  0  0  0
   10.9637    3.2809   -3.4120 H   0  0  0  0  0
   10.4180    2.1180   -6.9524 H   0  0  0  0  0
   11.9178    2.6608   -6.5052 H   0  0  0  0  0
    1.2062    4.4539   -2.0465 H   0  0  0  0  0
    1.7805    2.2095   -4.0473 H   0  0  0  0  0
    1.5025    3.8762   -4.4969 H   0  0  0  0  0
   -0.7521    4.8992   -4.2368 H   0  0  0  0  0
   -3.1763    4.5122   -4.0579 H   0  0  0  0  0
   -2.4576    0.4301   -2.9062 H   0  0  0  0  0
   -0.0254    0.8028   -3.0867 H   0  0  0  0  0
   -4.7835    3.0092   -3.5285 H   0  0  0  0  0
    2.8336    1.3272   -2.1580 H   0  0  0  0  0
    0.6390    3.7487   -0.2327 H   0  0  0  0  0
    4.9620    1.7098   -3.2170 H   0  0  0  0  0
    5.6977    7.4466   -1.7095 H   0  0  0  0  0
    2.2038    2.9131    1.5216 H   0  0  0  0  0
    4.3885   -1.3500    0.1594 H   0  0  0  0  0
    2.8732   -1.5222   -2.5750 H   0  0  0  0  0
    5.6315    1.5465   -6.9068 H   0  0  0  0  0
    6.3134    3.5832   -8.1515 H   0  0  0  0  0
    5.2409    7.5378   -7.0651 H   0  0  0  0  0
   10.8540   10.3002   -7.2906 H   0  0  0  0  0
    8.5071   10.3501   -6.1929 H   0  0  0  0  0
    9.1067    9.2308   -4.9884 H   0  0  0  0  0
    9.8014   12.6066   -6.5318 H   0  0  0  0  0
   10.7284   14.5064   -5.2510 H   0  0  0  0  0
   11.1345   11.9818   -1.7895 H   0  0  0  0  0
   10.2237   10.0802   -3.0592 H   0  0  0  0  0
   11.6223   14.1945   -1.8551 H   0  0  0  0  0
   14.5241    9.1269   -4.8202 H   0  0  0  0  0
   12.4391    7.0839   -3.8884 H   0  0  0  0  0
   12.6309    8.6762   -3.1658 H   0  0  0  0  0
   15.0052    9.0074   -1.5387 H   0  0  0  0  0
   16.4102    5.1004   -2.0199 H   0  0  0  0  0
   14.4126    5.3874   -3.5859 H   0  0  0  0  0
   17.1629    7.8185   -7.2006 H   0  0  0  0  0
   15.6273   10.2444   -6.2495 H   0  0  0  0  0
   15.2889    9.5467   -7.8348 H   0  0  0  0  0
   17.6797    9.7778   -8.4477 H   0  0  0  0  0
   18.0628   10.3926   -6.8440 H   0  0  0  0  0
   16.6389   12.3699   -7.1798 H   0  0  0  0  0
   16.0642   11.7720   -8.7301 H   0  0  0  0  0
   18.8844   12.4484   -8.0639 H   0  0  0  0  0
   18.1076   11.4819  -11.7140 H   0  0  0  0  0
   19.8597   13.4667   -9.8140 H   0  0  0  0  0
   19.8393   12.6357  -11.2593 H   0  0  0  0  0
   18.3798    6.0761   -6.1258 H   0  0  0  0  0
   19.7357    6.5228   -5.0746 H   0  0  0  0  0
   19.3236    7.5645   -6.4480 H   0  0  0  0  0
   17.5851    8.0405   -2.9821 H   0  0  0  0  0
   16.2416    6.1536   -7.7712 H   0  0  0  0  0
   13.6591   10.8300   -5.6092 H   0  0  0  0  0
   11.1082    9.0172   -8.9475 H   0  0  0  0  0
  1  2  1  0  0  0
  1119  1  0  0  0
  1120  1  0  0  0
  1121  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2122  1  0  0  0
  3123  1  0  0  0
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  4  5  1  0  0  0
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  5 82  1  0  0  0
  5  6  1  0  0  0
  5128  1  0  0  0
  6 81  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
Ac-Peptide YY(25-36)

>  <PubChem CID>
101155245

>  <Formula>
C74H118N26O18

>  <Molecular Weight>
1659.922000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
31

>  <Hydrogen Bond Acceptors>
37

>  <Canonical SMILES>
CC(C)CC(C(=NC(CC(=N)O)C(=NC(CC(C)C)C(=NC(C(C)C)C(=NC(C(C)O)C(=NC(CCCNC(=N)N)C(=NC(CCC(=N)O)C(=NC(CCCNC(=N)N)C(=NC(CC1=CC=C(C=C1)O)C(=N)O)O)O)O)O)O)O)O)O)N=C(C(CC2=CC=C(C=C2)O)N=C(C(CC3=CN=CN3)N=C(C(CCCNC(=N)N)N=C(C)O)O)O)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC1=CC=C(C=C1)O)C(=N)O)O)O)O)O)N=C([C@H](C(C)C)N=C([C@H](CC(C)C)N=C([C@H](CC(=N)O)N=C([C@H](CC(C)C)N=C([C@H](CC2=CC=C(C=C2)O)N=C([C@H](CC3=CN=CN3)N=C([C@H](CCCNC(=N)N)N=C(C)O)O)O)O)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C74H118N26O18/c1-36(2)28-51(94-66(113)53(31-42-17-21-45(104)22-18-42)96-67(114)54(32-43-34-84-35-88-43)97-61(108)46(89-40(8)102)12-9-25-85-72(78)79)65(112)98-55(33-57(76)106)68(115)95-52(29-37(3)4)69(116)99-58(38(5)6)70(117)100-59(39(7)101)71(118)92-48(14-11-27-87-74(82)83)62(109)91-49(23-24-56(75)105)64(111)90-47(13-10-26-86-73(80)81)63(110)93-50(60(77)107)30-41-15-19-44(103)20-16-41/h15-22,34-39,46-55,58-59,101,103-104H,9-14,23-33H2,1-8H3,(H2,75,105)(H2,76,106)(H2,77,107)(H,84,88)(H,89,102)(H,90,111)(H,91,109)(H,92,118)(H,93,110)(H,94,113)(H,95,115)(H,96,114)(H,97,108)(H,98,112)(H,99,116)(H,100,117)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t39-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,58+,59+/m1/s1

>  <InChI Key>
AQWCJJKYINAYIM-QIRMFHLNSA-N

