XOY Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API XOY

(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

Created:	2018-01-24
Last modified:	2021-05-05

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1 entries where XOY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	91
Chiral Atom Count	1
Bond Count	96
Aromatic Bond Count	30

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Chemical Component 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
Systematic Name (OpenEye OEToolkits)	(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
Formula	C42 H40 Cl N3 O4 S
Molecular Weight	718.303
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl
SMILES	CACTVS	3.385	Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CSCc6ccccc6)C(=O)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	OFVMPKFGKDQYKS-KDXMTYKHSA-N

Related Resource References

Resource Name	Reference
PubChem	155907143

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