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BioLiP

PDB CCD ID: I2R
Number of entries in BioLiP: 2
Chemical formula: C18 H12 N2 O2
InChI: InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+
InChIKey: BIZNHCWFGNKBBZ-JLHYYAGUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2cc(c3c2cccc3)/C=C(\C#N)/C(=O)O
CACTVS 3.385OC(=O)C(=Cc1cn(c2ccccc2)c3ccccc13)C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2cc(c3c2cccc3)C=C(C#N)C(=O)O
CACTVS 3.385OC(=O)\C(=C\c1cn(c2ccccc2)c3ccccc13)C#N
Name:(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid;
UK-5099
ChEMBL: CHEMBL4303684
ZINC: ZINC000033953893
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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