BioLiP

PDB

BioLiP

PDB CCD ID:

4H8

Number of entries in BioLiP:

Chemical formula:

C10 H17 N5 O

InChI:

InChI=1S/C10H17N5O/c1-10(2,3)5-14-9-13-4-6(8(12)16)7(11)15-9/h4H,5H2,1-3H3,(H2,12,16)(H3,11,13,14,15)

InChIKey:

PYEPYUBHFUICHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)CNc1ncc(C(N)=O)c(N)n1
ACDLabs 12.01	CC(CNc1ncc(C(N)=O)c(n1)N)(C)C
OpenEye OEToolkits 1.9.2	CC(C)(C)CNc1ncc(c(n1)N)C(=O)N

Name:

4-amino-2-[(2,2-dimethylpropyl)amino]pyrimidine-5-carboxamide

ZINC:

ZINC000584905013

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).