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Summary Geometry Related PDB entries

W8H

Summary

Name:	(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
Formula:	C19 H21 Cl O2 S2
Formal charge:	0
Formula weight:	380.952 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
OpenEye OEToolkits	2.0.7	(2~{R})-6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanyl-hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O)O)cc1
InChI	InChI	1.06	InChI=1S/C19H21ClO2S2/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)/t18-/m0/s1
InChIKey	InChI	1.06	HVFVCYLTDOVLAM-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
SMILES	CACTVS	3.385	Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl)C(=O)O

221371

PDB entries from 2024-06-19

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