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BioLiP

PDB CCD ID: XJW
Number of entries in BioLiP: 1
Chemical formula: C11 H9 N O2
InChI: InChI=1S/C11H9NO2/c1-2-8(7-12)9-3-5-10(6-4-9)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey: GUHJZZXROZYLFH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC=C(C#N)c1ccc(cc1)C(=O)O
OpenEye OEToolkits 2.0.7C/C=C(\C#N)/c1ccc(cc1)C(=O)O
CACTVS 3.385C\C=C(/C#N)c1ccc(cc1)C(O)=O
CACTVS 3.385CC=C(C#N)c1ccc(cc1)C(O)=O
Name:4-[(~{Z})-1-cyanoprop-1-enyl]benzoic acid
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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