
 alpha-Neoendorphin

177180  0  0  0  0  0  0  0  0999 V2000
    1.3471    0.7179   -0.6492 C   0  0  0  0  0
    2.4315    0.4244    0.3920 C   0  0  0  0  0
    2.3979   -1.0579    0.7575 C   0  0  0  0  0
    3.8038    0.8894   -0.1408 C   0  0  0  0  0
    4.9407    0.8258    0.8962 C   0  0  0  0  0
    5.7568   -0.4829    0.7982 C   0  0  0  0  0
    5.6069   -1.3998    1.5989 O   0  0  0  0  0
    6.5503   -0.5837   -0.3295 N   0  0  0  0  0
    7.1397   -1.8591   -0.7534 C   0  0  0  0  0
    8.1301   -2.4379    0.2682 C   0  0  0  0  0
    9.2056   -3.2889   -0.4191 C   0  0  0  0  0
   10.1853   -3.8901    0.5861 C   0  0  0  0  0
   11.2190   -4.6302   -0.1318 N   0  0  0  0  0
   12.3270   -4.0693   -0.4297 C   0  0  0  0  0
   12.7571   -2.8086   -0.2120 N   0  0  0  0  0
   13.2815   -4.7761   -1.0725 N   0  0  0  0  0
    6.0053   -2.8386   -1.1303 C   0  0  0  0  0
    6.0295   -4.0454   -0.8941 O   0  0  0  0  0
    4.9124   -2.3421   -1.8162 N   0  0  0  0  0
    4.9603   -2.0340   -3.2610 C   0  0  0  0  0
    5.9969   -0.9926   -3.6931 C   0  0  0  0  0
    5.6934   -0.4137   -5.0819 C   0  0  0  0  0
    6.6228    0.7614   -5.4013 C   0  0  0  0  0
    6.2779    1.3945   -6.7486 C   0  0  0  0  0
    7.1371    2.5405   -7.0222 N   0  0  0  0  0
    5.1191   -3.3873   -3.9741 C   0  0  0  0  0
    6.2033   -3.7744   -4.4138 O   0  0  0  0  0
    4.0668   -4.2696   -3.9983 N   0  0  0  0  0
    2.6597   -3.9620   -4.3611 C   0  0  0  0  0
    1.8649   -3.2202   -3.2724 C   0  0  0  0  0
    0.3660   -3.3641   -3.4145 C   0  0  0  0  0
   -0.3168   -4.3856   -2.7387 C   0  0  0  0  0
   -1.7046   -4.5033   -2.8476 C   0  0  0  0  0
   -2.4087   -3.6014   -3.6383 C   0  0  0  0  0
   -1.7481   -2.5897   -4.3230 C   0  0  0  0  0
   -0.3622   -2.4698   -4.2123 C   0  0  0  0  0
   -3.7642   -3.6754   -3.7657 O   0  0  0  0  0
    2.7283   -3.2083   -5.7121 C   0  0  0  0  0
    2.6375   -1.9763   -5.7364 O   0  0  0  0  0
    3.1190   -3.9077   -6.8416 N   0  0  0  0  0
    3.6948   -3.1960   -7.9610 C   0  0  0  0  0
    4.7675   -4.1328   -8.4867 C   0  0  0  0  0
    4.3564   -5.5356   -8.0391 C   0  0  0  0  0
    3.2219   -5.3576   -7.0426 C   0  0  0  0  0
    1.8224   -5.9851   -7.2795 C   0  0  0  0  0
    1.0401   -6.0355   -6.3164 O   0  0  0  0  0
    1.2905   -6.4912   -8.4166 N   0  0  0  0  0
    1.5801   -6.4161   -9.8655 C   0  0  0  0  0
    1.7525   -4.9892  -10.3820 C   0  0  0  0  0
    1.3745   -4.8395  -11.8616 C   0  0  0  0  0
    1.4677   -3.3788  -12.3117 C   0  0  0  0  0
    1.1869   -3.2429  -13.8075 C   0  0  0  0  0
    1.2461   -1.8422  -14.2048 N   0  0  0  0  0
    2.6673   -7.4122  -10.2999 C   0  0  0  0  0
    3.2662   -7.3829  -11.3629 O   0  0  0  0  0
    2.8531   -8.4028   -9.3895 O   0  0  0  0  0
    5.8666    1.9432    0.6679 N   0  0  0  0  0
    6.3498    2.8605    1.5455 C   0  0  0  0  0
    7.3006    3.5520    1.1692 O   0  0  0  0  0
    5.6965    3.1127    2.9141 C   0  0  0  0  0
    4.2669    3.6447    2.7127 C   0  0  0  0  0
    3.8000    4.4737    3.8855 C   0  0  0  0  0
    4.1651    5.8243    3.9800 C   0  0  0  0  0
    3.7608    6.5919    5.0692 C   0  0  0  0  0
    2.9866    6.0182    6.0765 C   0  0  0  0  0
    2.6187    4.6766    5.9928 C   0  0  0  0  0
    3.0248    3.9052    4.9034 C   0  0  0  0  0
    5.7547    1.9330    3.7816 N   0  0  0  0  0
    6.7925    1.5222    4.5686 C   0  0  0  0  0
    6.6006    0.6165    5.3812 O   0  0  0  0  0
    8.1202    2.2757    4.5269 C   0  0  0  0  0
    8.0408    3.3836    5.4600 N   0  0  0  0  0
    8.1778    3.3511    6.8148 C   0  0  0  0  0
    7.8407    4.3566    7.4432 O   0  0  0  0  0
    8.8428    2.1582    7.5064 C   0  0  0  0  0
   10.1334    2.6108    7.9956 N   0  0  0  0  0
   10.4716    3.1379    9.2057 C   0  0  0  0  0
   11.5197    3.7933    9.2501 O   0  0  0  0  0
    9.6270    2.9264   10.4796 C   0  0  0  0  0
    8.3105    3.7200   10.4618 C   0  0  0  0  0
    7.6815    3.8582   11.8313 C   0  0  0  0  0
    8.0783    4.8942   12.6879 C   0  0  0  0  0
    7.5080    5.0184   13.9552 C   0  0  0  0  0
    6.5456    4.1065   14.3702 C   0  0  0  0  0
    6.1395    3.0696   13.5368 C   0  0  0  0  0
    6.7071    2.9476   12.2667 C   0  0  0  0  0
    6.0159    4.2643   15.6168 O   0  0  0  0  0
    9.4598    1.4790   10.7594 N   0  0  0  0  0
    1.3156    1.7865   -0.8878 H   0  0  0  0  0
    0.3584    0.4344   -0.2725 H   0  0  0  0  0
    1.5277    0.1667   -1.5784 H   0  0  0  0  0
    2.1909    1.0038    1.2923 H   0  0  0  0  0
    2.7031   -1.6843   -0.0860 H   0  0  0  0  0
    1.3869   -1.3620    1.0503 H   0  0  0  0  0
    3.0519   -1.2726    1.6060 H   0  0  0  0  0
    3.6871    1.9319   -0.4685 H   0  0  0  0  0
    4.0582    0.3192   -1.0418 H   0  0  0  0  0
    4.5345    0.8846    1.9039 H   0  0  0  0  0
    6.4107    0.1015   -1.0530 H   0  0  0  0  0
    7.6949   -1.6261   -1.6661 H   0  0  0  0  0
    7.6080   -3.0415    1.0200 H   0  0  0  0  0
    8.6280   -1.6201    0.8047 H   0  0  0  0  0
    9.7545   -2.6674   -1.1378 H   0  0  0  0  0
    8.7404   -4.0957   -0.9979 H   0  0  0  0  0
    9.6549   -4.5921    1.2396 H   0  0  0  0  0
   10.6019   -3.1200    1.2460 H   0  0  0  0  0
   12.0240   -2.1524    0.0185 H   0  0  0  0  0
   13.3301   -2.4653   -0.9740 H   0  0  0  0  0
   13.0086   -5.7548   -1.1056 H   0  0  0  0  0
   14.1882   -4.6793   -0.6334 H   0  0  0  0  0
    4.2007   -3.0524   -1.6785 H   0  0  0  0  0
    3.9842   -1.6139   -3.4915 H   0  0  0  0  0
    7.0081   -1.4125   -3.6989 H   0  0  0  0  0
    5.9846   -0.1603   -2.9852 H   0  0  0  0  0
    4.6543   -0.0646   -5.1150 H   0  0  0  0  0
    5.8008   -1.1929   -5.8450 H   0  0  0  0  0
    7.6638    0.4148   -5.4048 H   0  0  0  0  0
    6.5378    1.5171   -4.6097 H   0  0  0  0  0
    5.2341    1.7263   -6.7568 H   0  0  0  0  0
    6.3939    0.6605   -7.5530 H   0  0  0  0  0
    7.0313    3.2382   -6.2864 H   0  0  0  0  0
    8.1149    2.2539   -7.0019 H   0  0  0  0  0
    4.4014   -5.1572   -4.3510 H   0  0  0  0  0
    2.1907   -4.9367   -4.5093 H   0  0  0  0  0
    2.0817   -2.1487   -3.2445 H   0  0  0  0  0
    2.1502   -3.6039   -2.2848 H   0  0  0  0  0
    0.2256   -5.0922   -2.1142 H   0  0  0  0  0
   -2.2133   -5.2970   -2.3101 H   0  0  0  0  0
   -2.3102   -1.8918   -4.9370 H   0  0  0  0  0
    0.1404   -1.6658   -4.7470 H   0  0  0  0  0
   -4.0862   -4.4072   -3.2148 H   0  0  0  0  0
    4.1155   -2.2290   -7.6678 H   0  0  0  0  0
    2.9036   -3.0196   -8.6934 H   0  0  0  0  0
    4.8890   -4.0574   -9.5715 H   0  0  0  0  0
    5.7361   -3.8802   -8.0380 H   0  0  0  0  0
    4.1255   -6.1700   -8.8834 H   0  0  0  0  0
    5.2134   -6.0097   -7.5424 H   0  0  0  0  0
    3.5496   -5.8261   -6.1091 H   0  0  0  0  0
    0.3166   -6.7140   -8.2189 H   0  0  0  0  0
    0.6650   -6.8249  -10.3160 H   0  0  0  0  0
    2.7885   -4.6705  -10.2668 H   0  0  0  0  0
    1.1264   -4.3080   -9.7925 H   0  0  0  0  0
    0.3536   -5.2050  -12.0243 H   0  0  0  0  0
    2.0397   -5.4504  -12.4811 H   0  0  0  0  0
    2.4673   -2.9869  -12.0849 H   0  0  0  0  0
    0.7485   -2.7774  -11.7411 H   0  0  0  0  0
    0.1935   -3.6397  -14.0425 H   0  0  0  0  0
    1.9207   -3.8163  -14.3846 H   0  0  0  0  0
    2.1821   -1.4747  -14.0367 H   0  0  0  0  0
    1.0921   -1.7697  -15.2103 H   0  0  0  0  0
    2.2442   -8.2923   -8.6292 H   0  0  0  0  0
    6.4337    1.9201   -0.1698 H   0  0  0  0  0
    6.3008    3.8947    3.3866 H   0  0  0  0  0
    3.5556    2.8275    2.5454 H   0  0  0  0  0
    4.2131    4.2695    1.8109 H   0  0  0  0  0
    4.7711    6.2913    3.2022 H   0  0  0  0  0
    4.0497    7.6378    5.1384 H   0  0  0  0  0
    2.6735    6.6156    6.9290 H   0  0  0  0  0
    2.0173    4.2312    6.7814 H   0  0  0  0  0
    2.7293    2.8597    4.8614 H   0  0  0  0  0
    4.9047    1.4118    3.9639 H   0  0  0  0  0
    8.3246    2.6741    3.5320 H   0  0  0  0  0
    8.9341    1.5939    4.7826 H   0  0  0  0  0
    7.5743    4.2301    5.1549 H   0  0  0  0  0
    9.0281    1.3250    6.8303 H   0  0  0  0  0
    8.1932    1.8074    8.3062 H   0  0  0  0  0
   10.8065    2.8838    7.2904 H   0  0  0  0  0
   10.2538    3.3151   11.2942 H   0  0  0  0  0
    7.5744    3.2582    9.7961 H   0  0  0  0  0
    8.4851    4.7239   10.0534 H   0  0  0  0  0
    8.8309    5.6135   12.3714 H   0  0  0  0  0
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    6.3814    2.1390   11.6162 H   0  0  0  0  0
    5.3622    3.5621   15.7650 H   0  0  0  0  0
    8.7004    1.1030   10.1997 H   0  0  0  0  0
    9.1599    1.3850   11.7305 H   0  0  0  0  0
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  1 90  1  0  0  0
  1 91  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
alpha-Neoendorphin

>  <PubChem CID>
5311003

>  <Formula>
C60H89N15O13

>  <Molecular Weight>
1228.464000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C60H89N15O13/c1-36(2)30-46(73-56(84)47(32-37-12-4-3-5-13-37)69-51(79)35-67-50(78)34-68-52(80)42(63)31-38-18-22-40(76)23-19-38)55(83)71-44(16-10-28-66-60(64)65)53(81)70-43(14-6-8-26-61)54(82)74-48(33-39-20-24-41(77)25-21-39)58(86)75-29-11-17-49(75)57(85)72-45(59(87)88)15-7-9-27-62/h3-5,12-13,18-25,36,42-49,76-77H,6-11,14-17,26-35,61-63H2,1-2H3,(H,67,78)(H,68,80)(H,69,79)(H,70,81)(H,71,83)(H,72,85)(H,73,84)(H,74,82)(H,87,88)(H4,64,65,66)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

>  <InChI Key>
KZTDMJBCZSGHOG-XJIZABAQSA-N

