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BioLiP Library

PDB CCD ID: AY3
Number of entries in BioLiP: 1
Chemical formula: C16 H11 N O3
InChI: InChI=1S/C16H11NO3/c18-15-13(12-3-1-2-4-14(12)17-15)9-10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
InChIKey: YILTUWKDVMACDH-UKTHLTGXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(cc1)\C=C2\C(=O)Nc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=Cc3ccc(cc3)C(=O)O)C(=O)N2
CACTVS 3.385OC(=O)c1ccc(cc1)C=C2C(=O)Nc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)/C(=C\c3ccc(cc3)C(=O)O)/C(=O)N2
Name:4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid
ZINC: ZINC000012600925
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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