BioLiP

PDB

BioLiP

PDB CCD ID:

4XY

Number of entries in BioLiP:

Chemical formula:

C11 H16 Cl N3

InChI:

InChI=1S/C11H16ClN3/c1-3-6-13-10-7(2)9(12)14-11(15-10)8-4-5-8/h8H,3-6H2,1-2H3,(H,13,14,15)

InChIKey:

YWNJZQBPACVEDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCCNc1c(c(nc(n1)C2CC2)Cl)C
CACTVS 3.385	CCCNc1nc(nc(Cl)c1C)C2CC2
ACDLabs 12.01	c2(NCCC)c(c(Cl)nc(C1CC1)n2)C

Name:

6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine

ChEMBL:

CHEMBL3621548

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).