BioLiP

PDB

BioLiP

PDB CCD ID:

T9C

Number of entries in BioLiP:

Chemical formula:

C26 H19 N3 O6

InChI:

InChI=1S/C26H19N3O6/c1-13-2-6-19-21(8-13)29-25(35)26(19,16-11-27-28-12-16)20-10-14(4-7-22(20)30)17-5-3-15(23(31)32)9-18(17)24(33)34/h2-12,30H,1H3,(H,27,28)(H,29,35)(H,31,32)(H,33,34)/t26-/m1/s1

InChIKey:

QNQTUANCNUSMBX-AREMUKBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5
CACTVS 3.385	Cc1ccc2c(NC(=O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)NC(=O)[C@]2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5
CACTVS 3.385	Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1

Name:

(S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid;
4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic 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).