BioLiP

PDB

BioLiP

PDB CCD ID:

2GI

Number of entries in BioLiP:

Chemical formula:

C23 H27 N9 O

InChI:

InChI=1S/C23H27N9O/c1-2-19(33)30-11-6-9-17(13-30)32-23-20(22(24)25-15-26-23)21(28-32)18-14-31(29-27-18)12-10-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,2,6,9-13H2,1H3,(H2,24,25,26)/t17-/m1/s1

InChIKey:

DQBPZDXMZGPVRU-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)CCc5ccccc5)c(ncn3)N
CACTVS 3.385	CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)CCc5ccccc5)c(ncn3)N
CACTVS 3.385	CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25

Name:

1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]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).