BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2P

Number of entries in BioLiP:

Chemical formula:

C17 H24 N6 S

InChI:

InChI=1S/C17H24N6S/c18-13-5-1-11(2-6-13)9-20-16-19-8-7-15(22-16)23-17-21-10-14(24-17)12-3-4-12/h7-8,10-13H,1-6,9,18H2,(H2,19,20,21,22,23)/t11-,13+

InChIKey:

OTRMEDHVOTWRMB-BJHJDKERSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC1CCC(CC1)CNc1nc(Nc2ncc(s2)C2CC2)ccn1
OpenEye OEToolkits 2.0.7	c1cnc(nc1Nc2ncc(s2)C3CC3)NCC4CCC(CC4)N
CACTVS 3.385	N[CH]1CC[CH](CC1)CNc2nccc(Nc3sc(cn3)C4CC4)n2
CACTVS 3.385	N[C@@H]1CC[C@@H](CC1)CNc2nccc(Nc3sc(cn3)C4CC4)n2

Name:

N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine

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).