BioLiP

PDB

BioLiP

PDB CCD ID:

3NU

Number of entries in BioLiP:

Chemical formula:

C16 H24 N6

InChI:

InChI=1S/C16H24N6/c1-11(2)15-13(10-18-21-15)14-4-7-17-16(20-14)19-12-5-8-22(3)9-6-12/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,18,21)(H,17,19,20)

InChIKey:

YVKZWLZGQQCODL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n2c(c1cnnc1C(C)C)ccnc2NC3CCN(C)CC3
CACTVS 3.370	CC(C)c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2
OpenEye OEToolkits 1.7.0	CC(C)c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C

Name:

4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine;
4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

ChEMBL:

CHEMBL1230169

ZINC:

ZINC000058633320

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).