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BioLiP Library

PDB CCD ID: 6ZX
Number of entries in BioLiP: 1
Chemical formula: C10 H9 Cl O2
InChI: InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)/b7-6+
InChIKey: SINDTVUVNPIJMY-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=CC(=O)O)c1ccc(cc1)Cl
OpenEye OEToolkits 1.7.6C/C(=C\C(=O)O)/c1ccc(cc1)Cl
CACTVS 3.385CC(=CC(O)=O)c1ccc(Cl)cc1
CACTVS 3.385CC(=C/C(O)=O)\c1ccc(Cl)cc1
Name:(E)-3-(4-chlorophenyl)but-2-enoic acid
ZINC: ZINC000011628506
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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