BioLiP

PDB

BioLiP

PDB CCD ID:

J3H

Number of entries in BioLiP:

Chemical formula:

C13 H18 N6 O

InChI:

InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1

InChIKey:

VODQVZMDWITJDU-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCCC(C1)n2c3c(cn2)c(ncn3)N
CACTVS 3.385	CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
CACTVS 3.385	CCC(=O)N1CCC[C@H](C1)n2ncc3c(N)ncnc23
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC[C@H](C1)n2c3c(cn2)c(ncn3)N

Name:

1-[(3~{R})-3-(4-azanylpyrazolo[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).