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Summary Geometry Related PDB entries

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Summary

Name:	(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
Formula:	C32 H30 N2 O4 S
Formal charge:	0
Formula weight:	538.657 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine
OpenEye OEToolkits	2.0.6	(2~{R})-2-[[(4-methylphenyl)methyl-(4-phenylphenyl)carbonyl-carbamoyl]amino]-3-(phenylmethylsulfanyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(NC(CSCc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c4ccc(c3ccccc3)cc4
InChI	InChI	1.03	InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKey	InChI	1.03	DCCZUUDOXXRWAG-LJAQVGFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
SMILES	CACTVS	3.385	Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CSCc4ccccc4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CSCc4ccccc4)C(=O)O

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건을2024-07-10부터공개중

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