BioLiP

PDB

BioLiP

PDB CCD ID:

J0E

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O2

InChI:

InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1

InChIKey:

OMHARXNEFRLRTL-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N
CACTVS 3.385	CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N

Name:

1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

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).