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BioLiP

PDB CCD ID: W8H
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl O2 S2
InChI: 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: HVFVCYLTDOVLAM-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
CACTVS 3.385Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
ACDLabs 12.01Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O)O)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl)C(=O)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2)Cl)C(=O)O
Name:(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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