
 TEDUGLUTIDE RECOMBINANT

516520  0  0  0  0  0  0  0  0999 V2000
   35.7521   -8.0908  -11.5840 C   0  0  0  0  0
   35.1256   -8.8475  -10.4246 C   0  0  0  0  0
   35.9916   -9.0189   -9.1537 C   0  0  0  0  0
   37.0664  -10.0964   -9.3701 C   0  0  0  0  0
   36.5373   -7.7144   -8.4906 C   0  0  0  0  0
   37.7269   -7.0412   -9.2395 C   0  0  0  0  0
   38.4125   -7.6124  -10.0850 O   0  0  0  0  0
   38.0826   -5.8043   -8.7531 N   0  0  0  0  0
   39.1172   -4.9710   -9.3724 C   0  0  0  0  0
   38.4873   -4.0516  -10.4486 C   0  0  0  0  0
   39.4944   -3.1822  -11.1931 C   0  0  0  0  0
   37.8044   -4.8451  -11.4338 O   0  0  0  0  0
   39.7884   -4.1707   -8.2349 C   0  0  0  0  0
   39.2714   -4.0130   -7.1279 O   0  0  0  0  0
   41.0107   -3.6280   -8.5426 N   0  0  0  0  0
   41.8049   -2.8284   -7.5929 C   0  0  0  0  0
   42.7146   -3.7533   -6.8008 C   0  0  0  0  0
   43.3771   -3.0472   -5.6557 C   0  0  0  0  0
   42.9198   -2.1415   -4.9815 O   0  0  0  0  0
   44.5828   -3.5807   -5.3708 O   0  0  0  0  0
   42.6138   -1.8532   -8.4520 C   0  0  0  0  0
   42.6126   -1.8157   -9.6758 O   0  0  0  0  0
   43.3679   -0.9913   -7.7504 O   0  0  0  0  0
   35.4234   -6.7766   -8.1902 N   0  0  0  0  0
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   36.4294   -5.7384   -6.4208 O   0  0  0  0  0
   34.1614   -5.0175   -6.9632 C   0  0  0  0  0
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   30.9139   -6.1415   -5.0499 C   0  0  0  0  0
   29.6524   -5.4005   -4.6039 C   0  0  0  0  0
   28.7760   -6.2920   -3.8552 N   0  0  0  0  0
   34.4346   -3.8166   -6.1545 N   0  0  0  0  0
   34.8784   -2.6119   -6.6813 C   0  0  0  0  0
   35.0469   -2.4620   -7.8931 O   0  0  0  0  0
   35.0203   -1.4234   -5.6537 C   0  0  0  0  0
   35.5627   -1.8612   -4.2670 C   0  0  0  0  0
   36.9139   -2.5701   -4.3166 C   0  0  0  0  0
   35.6895   -0.7143   -3.4154 O   0  0  0  0  0
   35.8229   -0.2953   -6.1850 N   0  0  0  0  0
   35.2935    0.8860   -6.6716 C   0  0  0  0  0
   34.0840    1.0985   -6.7433 O   0  0  0  0  0
   36.3440    1.9112   -7.2185 C   0  0  0  0  0
   36.8483    1.4540   -8.5939 C   0  0  0  0  0
   37.7268    0.2064   -8.5982 C   0  0  0  0  0
   38.0223   -0.1716  -10.0252 C   0  0  0  0  0
   39.0528    0.1386  -10.6075 O   0  0  0  0  0
   37.0193   -0.8537  -10.6490 N   0  0  0  0  0
   35.7195    3.2433   -7.3970 N   0  0  0  0  0
   36.2563    4.4423   -6.9626 C   0  0  0  0  0
   37.3282    4.4966   -6.3592 O   0  0  0  0  0
   35.3828    5.7279   -7.2224 C   0  0  0  0  0
   34.2765    5.8539   -6.1249 C   0  0  0  0  0
   33.6199    7.2437   -6.1268 C   0  0  0  0  0
   33.2023    4.7508   -6.2679 C   0  0  0  0  0
   32.1123    4.7738   -5.2069 C   0  0  0  0  0
   36.2454    6.9382   -7.2220 N   0  0  0  0  0
   36.2258    7.9162   -8.2021 C   0  0  0  0  0
   35.4995    7.8410   -9.1962 O   0  0  0  0  0
   37.1438    9.1589   -7.9708 C   0  0  0  0  0
   38.5666    9.0121   -8.5642 C   0  0  0  0  0
   39.5520    8.0657   -7.8368 C   0  0  0  0  0
   39.3522    6.5941   -8.1924 C   0  0  0  0  0
   40.9999    8.4197   -8.2128 C   0  0  0  0  0
   36.4609   10.3250   -8.6105 N   0  0  0  0  0
   36.6950   11.6350   -8.2292 C   0  0  0  0  0
   37.4059   11.8762   -7.2520 O   0  0  0  0  0
   35.9445   12.7824   -8.9838 C   0  0  0  0  0
   35.9190   12.6057  -10.5184 C   0  0  0  0  0
   35.2267   13.7276  -11.2559 C   0  0  0  0  0
   33.8751   13.7853  -11.5534 C   0  0  0  0  0
   33.6180   14.9702  -12.1912 N   0  0  0  0  0
   34.7838   15.6692  -12.3778 C   0  0  0  0  0
   34.9913   16.9064  -13.0017 C   0  0  0  0  0
   36.2974   17.3986  -13.0511 C   0  0  0  0  0
   37.3495   16.6777  -12.4960 C   0  0  0  0  0
   37.1225   15.4419  -11.8691 C   0  0  0  0  0
   35.8133   14.9192  -11.8039 C   0  0  0  0  0
   34.5957   12.9735   -8.4199 N   0  0  0  0  0
   34.2996   14.0389   -7.5830 C   0  0  0  0  0
   35.1545   14.7792   -7.1008 O   0  0  0  0  0
   32.8015   14.1872   -7.2229 C   0  0  0  0  0
   32.4340   13.1009   -6.2127 C   0  0  0  0  0
   30.9787   13.1795   -5.8299 C   0  0  0  0  0
   30.5767   13.8012   -4.8521 O   0  0  0  0  0
   30.1078   12.5317   -6.6532 N   0  0  0  0  0
   32.5354   15.5295   -6.6872 N   0  0  0  0  0
   32.1372   16.5615   -7.5127 C   0  0  0  0  0
   31.9079   16.3731   -8.7079 O   0  0  0  0  0
   31.7651   17.8953   -6.7952 C   0  0  0  0  0
   30.2250   17.9669   -6.5131 C   0  0  0  0  0
   29.8636   19.2340   -5.7183 C   0  0  0  0  0
   29.4100   17.9124   -7.8330 C   0  0  0  0  0
   27.8994   18.0439   -7.6731 C   0  0  0  0  0
   32.5419   18.0901   -5.5481 N   0  0  0  0  0
   33.5882   18.9926   -5.4883 C   0  0  0  0  0
   34.0470   19.5398   -6.4920 O   0  0  0  0  0
   34.1750   19.2781   -4.0830 C   0  0  0  0  0
   35.0985   18.1167   -3.6699 C   0  0  0  0  0
   35.7575   18.3102   -2.3214 C   0  0  0  0  0
   35.1269   17.8832   -1.1459 C   0  0  0  0  0
   35.7252   18.1035    0.0974 C   0  0  0  0  0
   36.9528   18.7586    0.1795 C   0  0  0  0  0
   37.5896   19.1869   -0.9827 C   0  0  0  0  0
   36.9991   18.9578   -2.2263 C   0  0  0  0  0
   34.9057   20.5565   -4.1590 N   0  0  0  0  0
   34.8172   21.5405   -3.1977 C   0  0  0  0  0
   34.0345   21.4781   -2.2501 O   0  0  0  0  0
   35.7321   22.7709   -3.4212 C   0  0  0  0  0
   35.1210   23.6505   -4.5068 C   0  0  0  0  0
   36.1319   24.5954   -5.1097 C   0  0  0  0  0
   36.9354   25.2956   -4.5251 O   0  0  0  0  0
   36.0192   24.6724   -6.4535 O   0  0  0  0  0
   35.8576   23.5024   -2.1554 N   0  0  0  0  0
   37.0645   23.9567   -1.6686 C   0  0  0  0  0
   38.1459   23.6722   -2.1856 O   0  0  0  0  0
   36.9781   24.7825   -0.3629 C   0  0  0  0  0
   36.7852   23.8218    0.8187 C   0  0  0  0  0
   36.7872   24.5398    2.1701 C   0  0  0  0  0
   36.6862   23.5514    3.3325 C   0  0  0  0  0
   36.7628   24.2725    4.5947 N   0  0  0  0  0
   35.6530   24.7669    5.1887 C   0  0  0  0  0
   34.4534   24.4052    4.9242 N   0  0  0  0  0
   35.9584   25.7047    6.1061 N   0  0  0  0  0
   38.2261   25.5427   -0.2124 N   0  0  0  0  0
   38.2957   26.8970   -0.4791 C   0  0  0  0  0
   37.2982   27.5656   -0.7331 O   0  0  0  0  0
   39.7152   27.5223   -0.3420 C   0  0  0  0  0
   40.6879   26.9148   -1.3468 C   0  0  0  0  0
   39.6350   28.9707   -0.5535 N   0  0  0  0  0
   39.4896   30.0157    0.3022 C   0  0  0  0  0
   39.2164   31.1053   -0.2243 O   0  0  0  0  0
   39.8412   29.9817    1.8074 C   0  0  0  0  0
   39.5237   28.7164    2.5892 C   0  0  0  0  0
   41.2069   30.4704    2.0014 N   0  0  0  0  0
   41.6792   30.8670    3.2327 C   0  0  0  0  0
   41.1102   30.5792    4.2856 O   0  0  0  0  0
   42.9989   31.6770    3.1952 C   0  0  0  0  0
   43.1729   32.4950    4.4880 C   0  0  0  0  0
   42.1067   33.5913    4.6948 C   0  0  0  0  0
   42.2887   34.2449    6.0659 C   0  0  0  0  0
   42.1536   34.6569    3.5989 C   0  0  0  0  0
   44.1153   30.7547    3.0371 N   0  0  0  0  0
   44.5429   30.3411    1.7921 C   0  0  0  0  0
   44.0399   30.7394    0.7434 O   0  0  0  0  0
   45.7701   29.4072    1.8555 C   0  0  0  0  0
   45.6576   28.3228    0.7804 C   0  0  0  0  0
   44.4317   27.4604    0.9931 C   0  0  0  0  0
   43.2819   27.8303    0.7927 O   0  0  0  0  0
   44.6623   26.2031    1.4613 N   0  0  0  0  0
   47.0184   30.1734    1.6770 N   0  0  0  0  0
   47.4489   31.0893    2.6163 C   0  0  0  0  0
   46.7600   31.3805    3.5942 O   0  0  0  0  0
   48.8204   31.7751    2.3320 C   0  0  0  0  0
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   57.1301   29.4503   10.7200 C   0  0  0  0  0
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   55.2983   28.1949    8.6129 N   0  0  0  0  0
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M  END

>  <Chemical Name>
TEDUGLUTIDE RECOMBINANT

>  <PubChem CID>
70683012

>  <Formula>
C164H252N44O55S

>  <Molecular Weight>
3752.133000

>  <IUPAC Name>


>  <XlogP>
-15.2

>  <Hydrogen Bond Donors>
55

>  <Hydrogen Bond Acceptors>
60

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CNC=N5)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CNC=N5)N

>  <InChI Std. ID>
InChI=1S/C164H252N44O55S/c1-21-77(11)126(156(255)187-95(44-46-114(167)214)141(240)206-130(83(17)211)160(259)186-93(42-33-34-49-165)140(239)202-129(80(14)24-4)159(258)208-131(84(18)212)161(260)200-111(163(262)263)66-125(230)231)203-151(250)100(54-76(9)10)189-145(244)103(57-88-67-175-92-41-32-31-40-90(88)92)192-147(246)105(60-116(169)216)199-157(256)127(78(12)22-2)204-152(251)102(56-87-38-29-26-30-39-87)190-149(248)109(64-123(226)227)195-137(236)94(43-35-50-174-164(171)172)183-134(233)82(16)179-133(232)81(15)180-142(241)98(52-74(5)6)188-146(245)104(59-115(168)215)194-150(249)110(65-124(228)229)196-143(242)99(53-75(7)8)198-158(257)128(79(13)23-3)205-162(261)132(85(19)213)207-153(252)106(61-117(170)217)193-139(238)97(48-51-264-20)185-138(237)96(45-47-120(220)221)184-148(247)108(63-122(224)225)197-155(254)113(72-210)201-144(243)101(55-86-36-27-25-28-37-86)191-154(253)112(71-209)182-119(219)70-177-136(235)107(62-121(222)223)181-118(218)69-176-135(234)91(166)58-89-68-173-73-178-89/h25-32,36-41,67-68,73-85,91,93-113,126-132,175,209-213H,21-24,33-35,42-66,69-72,165-166H2,1-20H3,(H2,167,214)(H2,168,215)(H2,169,216)(H2,170,217)(H,173,178)(H,176,234)(H,177,235)(H,179,232)(H,180,241)(H,181,218)(H,182,219)(H,183,233)(H,184,247)(H,185,237)(H,186,259)(H,187,255)(H,188,245)(H,189,244)(H,190,248)(H,191,253)(H,192,246)(H,193,238)(H,194,249)(H,195,236)(H,196,242)(H,197,254)(H,198,257)(H,199,256)(H,200,260)(H,201,243)(H,202,239)(H,203,250)(H,204,251)(H,205,261)(H,206,240)(H,207,252)(H,208,258)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,262,263)(H4,171,172,174)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-/m0/s1

>  <InChI Key>
CILIXQOJUNDIDU-ASQIGDHWSA-N

