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BioLiP Library

PDB CCD ID: 4YZ
Number of entries in BioLiP: 1
Chemical formula: C9 H9 Cl O2 S
InChI: InChI=1S/C9H9ClO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey: JGJULSJGGIMHBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1SCCC(=O)O)Cl
CACTVS 3.385OC(=O)CCSc1ccc(Cl)cc1
ACDLabs 12.01c1(ccc(SCCC(=O)O)cc1)Cl
Name:3-[(4-chlorophenyl)sulfanyl]propanoic acid
ZINC: ZINC000000153438
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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