BioLiP

PDB

BioLiP

PDB CCD ID:

K2G

Number of entries in BioLiP:

Chemical formula:

C8 H10 Cl N3 O

InChI:

InChI=1S/C8H10ClN3O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,1-2H3,(H2,10,13)

InChIKey:

PCWKLVQVDIXCTG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(c(cnc1C(C)C)Cl)C(=O)N
OpenEye OEToolkits 2.0.6	CC(C)c1ncc(c(n1)C(=O)N)Cl
CACTVS 3.385	CC(C)c1ncc(Cl)c(n1)C(N)=O

Name:

5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide

ZINC:

ZINC000050121209

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).