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BioLiP

PDB CCD ID: 5OO
Number of entries in BioLiP: 2
Chemical formula: C9 H6 Cl2 O2
InChI: InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey: MEBWABJHRAYGFW-DUXPYHPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(c(cc1Cl)Cl)/C=C/C(=O)O
OpenEye OEToolkits 2.0.4c1cc(c(cc1Cl)Cl)C=CC(=O)O
CACTVS 3.385OC(=O)C=Cc1ccc(Cl)cc1Cl
CACTVS 3.385OC(=O)/C=C/c1ccc(Cl)cc1Cl
Name:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
ZINC: ZINC000000056451
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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