BioLiP

PDB

BioLiP

PDB CCD ID:

862

Number of entries in BioLiP:

Chemical formula:

C23 H25 N9 O2

InChI:

InChI=1S/C23H25N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H2,24,25,26)/t17-/m1/s1

InChIKey:

DMPCFHLMZNTFEB-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5ccc(cc5)C(=O)C)c(ncn3)N
CACTVS 3.385	CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)c5ccc(cc5)C(=O)C)c(ncn3)N
CACTVS 3.385	CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25

Name:

1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

ChEMBL:

CHEMBL4588202

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).