BioLiP

PDB

BioLiP

PDB CCD ID:

IEE

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl N4

InChI:

InChI=1S/C12H13ClN4/c1-8-2-4-9(5-3-8)7-15-11-6-10(13)16-12(14)17-11/h2-6H,7H2,1H3,(H3,14,15,16,17)

InChIKey:

NOJKOTBYOAEOFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)CNc2cc(nc(n2)N)Cl
CACTVS 3.385	Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1

Name:

6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE

ZINC:

ZINC000012782837

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).