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BioLiP

PDB CCD ID: YAZ
Number of entries in BioLiP: 1
Chemical formula: C9 H7 Cl O3
InChI: InChI=1S/C9H7ClO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
InChIKey: VOTXWNQLOVWHNB-DUXPYHPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1C=CC(=O)O)Cl)O
OpenEye OEToolkits 2.0.6c1cc(c(cc1/C=C/C(=O)O)Cl)O
ACDLabs 12.01C(=O)(O)\C=C\c1cc(Cl)c(cc1)O
CACTVS 3.385OC(=O)C=Cc1ccc(O)c(Cl)c1
CACTVS 3.385OC(=O)\C=C\c1ccc(O)c(Cl)c1
Name:(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
ZINC: ZINC000002504928
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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