BioLiP

PDB

BioLiP

PDB CCD ID:

98M

Number of entries in BioLiP:

Chemical formula:

C27 H31 Cl N8 O2

InChI:

InChI=1S/C27H31ClN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32)

InChIKey:

ILJROYVRHXGGKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2Cl
OpenEye OEToolkits 2.0.6	CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCN(CC5)C)C(=O)N2CC=C)O
ACDLabs 12.01	c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc5cc(Cl)c(N4CCN(CC4)C)cc5)C\C=C)C(O)(C)C

Name:

6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one;
RAC-IV-099

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).