BioLiP

PDB

BioLiP

PDB CCD ID:

AX4

Number of entries in BioLiP:

Chemical formula:

C11 H12 N4 S

InChI:

InChI=1S/C11H12N4S/c1-7-2-4-8(5-3-7)16-10-6-9(12)14-11(13)15-10/h2-6H,1H3,(H4,12,13,14,15)

InChIKey:

HJJXDVNITYURLZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	S(c1nc(nc(N)c1)N)c2ccc(cc2)C
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)Sc2cc(nc(n2)N)N
CACTVS 3.341	Cc1ccc(Sc2cc(N)nc(N)n2)cc1

Name:

6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL578789

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).