BioLiP

PDB

BioLiP

PDB CCD ID:

99J

Number of entries in BioLiP:

Chemical formula:

C26 H27 F3 N8 O2

InChI:

InChI=1S/C26H27F3N8O2/c1-3-11-36-24(39)19-16-30-25(31-17-7-9-18(10-8-17)35-14-12-34(2)13-15-35)33-23(19)37(36)21-6-4-5-20(32-21)22(38)26(27,28)29/h3-10,16,22,38H,1,11-15H2,2H3,(H,30,31,33)/t22-/m0/s1

InChIKey:

DQUHCAHRQQRKGR-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)C(C(F)(F)F)O
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)[C@@H](C(F)(F)F)O
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[C@H](O)C(F)(F)F)c4n3)cc2
ACDLabs 12.01	c5c(Nc2ncc1C(=O)N(C\C=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc(N4CCN(C)CC4)c5
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[CH](O)C(F)(F)F)c4n3)cc2

Name:

6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one;
RAC-IV-016

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).