BioLiP

PDB

BioLiP

PDB CCD ID:

W8S

Number of entries in BioLiP:

Chemical formula:

C26 H24 N4 O4

InChI:

InChI=1S/C26H24N4O4/c1-29-24(13-21(28-29)16-8-5-9-20(10-16)34-2)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-6-3-4-7-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3

InChIKey:

ZXMXRXCCHDGDFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn2c(cc(c1cc(ccc1)OC)n2)Nc3cc(O)cc(c3C(=O)N4Cc5c(C4)cccc5)O
CACTVS 3.385	COc1cccc(c1)c2cc(Nc3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2
OpenEye OEToolkits 2.0.7	Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O

Name:

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

ChEMBL:

CHEMBL4567991

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).