BioLiP

PDB

BioLiP

PDB CCD ID:

4ES

Number of entries in BioLiP:

Chemical formula:

C11 H9 Cl N4 O2

InChI:

InChI=1S/C11H9ClN4O2/c1-6-4-10(15-11(13)14-6)8-3-2-7(16(17)18)5-9(8)12/h2-5H,1H3,(H2,13,14,15)

InChIKey:

WXAXQCBBEHOVNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(nc(N)n1)c2ccc(cc2Cl)[N+]([O-])=O
OpenEye OEToolkits 1.9.2	Cc1cc(nc(n1)N)c2ccc(cc2Cl)[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c1ccc(c(c1)Cl)c2cc(nc(n2)N)C

Name:

4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine

ZINC:

ZINC000584905057

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).