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Summary Geometry Related PDB entries

QHV

Summary

Name:	(R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
Formula:	C44 H37 Cl N2 O4 S
Formal charge:	0
Formula weight:	725.294 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	S-benzyl-N-{(1~4~-chloro[1~1~,2~1~:2~2~,3~1~:3~3~,4~1~-quaterphenyl]-4~4~-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine
OpenEye OEToolkits	2.0.7	(2~{R})-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]phenyl]carbonyl-[(4-methylphenyl)methyl]carbamoyl]amino]-3-(phenylmethylsulfanyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(C(O)=O)CSCc1ccccc1)C(N(C(c5ccc(c4cc(c3ccccc3c2ccc(Cl)cc2)ccc4)cc5)=O)Cc6ccc(cc6)C)=O
InChI	InChI	1.03	InChI=1S/C44H37ClN2O4S/c1-30-14-16-31(17-15-30)27-47(44(51)46-41(43(49)50)29-52-28-32-8-3-2-4-9-32)42(48)35-20-18-33(19-21-35)36-10-7-11-37(26-36)40-13-6-5-12-39(40)34-22-24-38(45)25-23-34/h2-26,41H,27-29H2,1H3,(H,46,51)(H,49,50)/t41-/m0/s1
InChIKey	InChI	1.03	COHZWEMEHOCPAK-RWYGWLOXSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(Cl)cc6)cc1
SMILES	CACTVS	3.385	Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(Cl)cc6)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3cccc(c3)c4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CSCc6ccccc6)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3cccc(c3)c4ccccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(=O)O

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