Structural Complex
Chemical ID: PRD_000326
IUPAC Name: cyclo(L-alpha-aspartyl-L-tryptophyl-L-alpha-glutamyl-L-phenylalanyl-D-prolyl-L-prolyl-L-phenylalanyl-L-alpha-glutamyl-6-chloro-L-tryptophyl-L-leucyl)
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C70 H81 Cl N12 O16
Molecular weight: 1381.916
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 cyclo(L-alpha-aspartyl-L-tryptophyl-L-alpha-glutamyl-L-phenylalanyl-D-prolyl-L-prolyl-L-phenylalanyl-L-alpha-glutamyl-6-chloro-L-tryptophyl-L-leucyl)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CCC1C(=O)NC(C(=O)N8C(C(=O)N7C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc3c2ccccc2nc3)CC(=O)O)CC(C)C)Cc5c4ccc(Cl)cc4nc5)CCC(=O)O)Cc6ccccc6)CCC7)CCC8)Cc9ccccc9
InChI InChI 1.03 InChI=1S/C70H81ClN12O16/c1-38(2)29-50-63(92)79-54(35-60(88)89)67(96)78-52(32-41-36-72-46-18-10-9-17-44(41)46)65(94)75-48(24-26-59(86)87)62(91)81-55(31-40-15-7-4-8-16-40)69(98)83-28-12-20-57(83)70(99)82-27-11-19-56(82)68(97)80-51(30-39-13-5-3-6-14-39)64(93)74-47(23-25-58(84)85)61(90)77-53(66(95)76-50)33-42-37-73-49-34-43(71)21-22-45(42)49/h3-10,13-18,21-22,34,36-38,47-48,50-57,72-73H,11-12,19-20,23-33,35H2,1-2H3,(H,74,93)(H,75,94)(H,76,95)(H,77,90)(H,78,96)(H,79,92)(H,80,97)(H,81,91)(H,84,85)(H,86,87)(H,88,89)/t47-,48-,50+,51+,52+,53+,54+,55-,56+,57+/m0/s1
InChIKey InChI 1.03 QOHWPLKITDCMMG-WIABHWIJSA-N
SMILES_CANONICAL CACTVS 3.370 CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]5CCCN5C(=O)[C@H]6CCCN6C(=O)[C@H](Cc7ccccc7)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(=O)[C@H](CC(O)=O)NC1=O
SMILES CACTVS 3.370 CC(C)C[CH]1NC(=O)[CH](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH]5CCCN5C(=O)[CH]6CCCN6C(=O)[CH](Cc7ccccc7)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc8c[nH]c9ccccc89)NC(=O)[CH](CC(O)=O)NC1=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc4c[nH]c5c4ccc(c5)Cl)CCC(=O)O)Cc6ccccc6)Cc7ccccc7)CCC(=O)O)Cc8c[nH]c9c8cccc9)CC(=O)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc4c[nH]c5c4ccc(c5)Cl)CCC(=O)O)Cc6ccccc6)Cc7ccccc7)CCC(=O)O)Cc8c[nH]c9c8cccc9)CC(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 16133885
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