BioLiP

PDB

BioLiP

PDB CCD ID:

A7X

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O3

InChI:

InChI=1S/C17H14N2O3/c1-19-15-9-12(18)6-7-13(15)14(16(19)20)8-10-2-4-11(5-3-10)17(21)22/h2-9H,18H2,1H3,(H,21,22)/b14-8+

InChIKey:

HPSKLFWGMXKJLX-RIYZIHGNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)/C(=C/c2ccc(cc2)C(O)=O)c3ccc(N)cc13
OpenEye OEToolkits 2.0.7	CN1c2cc(ccc2C(=Cc3ccc(cc3)C(=O)O)C1=O)N
OpenEye OEToolkits 2.0.7	CN1c2cc(ccc2/C(=C\c3ccc(cc3)C(=O)O)/C1=O)N
CACTVS 3.385	CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c3ccc(N)cc13

Name:

4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid;
(E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).