BioLiP

PDB

BioLiP

PDB CCD ID:

W8V

Number of entries in BioLiP:

Chemical formula:

C26 H24 N4 O3

InChI:

InChI=1S/C26H24N4O3/c1-16-7-3-6-10-20(16)21-13-24(29(2)28-21)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-8-4-5-9-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3

InChIKey:

XDFDFUJTCOCLHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O
ACDLabs 12.01	c3(O)cc(c(C(=O)N1Cc2c(C1)cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O
CACTVS 3.385	Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C

Name:

(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone

ChEMBL:

CHEMBL4470402

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).