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BioLiP

PDB CCD ID: 2UB
Number of entries in BioLiP: 2
Chemical formula: C9 H7 Cl O2 S
InChI: InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+
InChIKey: VYZXSVKKNPHGGV-VMPITWQZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1C=C(C(=O)O)S)Cl
CACTVS 3.385OC(=O)C(S)=Cc1ccc(Cl)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1/C=C(\C(=O)O)/S)Cl
CACTVS 3.385OC(=O)\C(S)=C/c1ccc(Cl)cc1
ACDLabs 12.01Clc1ccc(\C=C(\S)C(=O)O)cc1
Name:(Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
ZINC: ZINC000100535442
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).
  • 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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