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BioLiP

PDB CCD ID: C1E
Number of entries in BioLiP: 2
Chemical formula: C12 H9 Cl O4
InChI: InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-
InChIKey: IBJDCVXDXGFGIO-FKTQTOOFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(\C=CC(/Cl)=C(/O)C(=O)O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)\C=C\C(=C(/C(=O)O)\O)\Cl
CACTVS 3.341OC(=O)C(/O)=C(Cl)\C=C\C(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)C=CC(=C(C(=O)O)O)Cl
CACTVS 3.341OC(=O)C(O)=C(Cl)C=CC(=O)c1ccccc1
Name:(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
DrugBank: DB07516
ZINC: ZINC000100035584
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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