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SummaryGeometryRelated PDB entries

XOY

Summary
Name:(R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
Formula:C42 H40 Cl N3 O4 S
Formal charge:0
Formula weight:718.303 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine
OpenEye OEToolkits2.0.6(2~{R})-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1~{H}-isoquinolin-6-yl]carbonyl-[(4-methylphenyl)methyl]carbamoyl]amino]-3-(phenylmethylsulfanyl)propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl
InChIInChI1.03InChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
InChIKeyInChI1.03OFVMPKFGKDQYKS-KDXMTYKHSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
SMILESCACTVS3.385Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CSCc6ccccc6)C(=O)O
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(=O)O

224931

PDB entries from 2024-09-11

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