BioLiP

PDB

BioLiP

PDB CCD ID:

J0B

Number of entries in BioLiP:

Chemical formula:

C13 H17 I N6 O

InChI:

InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1

InChIKey:

CBMKHVATJGHRQV-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I
CACTVS 3.385	CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23
CACTVS 3.385	CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c(n2)I

Name:

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