BioLiP

PDB

BioLiP

PDB CCD ID:

9UO

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl F6 N6

InChI:

InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1

InChIKey:

QCZAWDGAVJMPTA-RNFRBKRXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Nc1nc(N[CH](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
OpenEye OEToolkits 2.0.6	C[C@H](C(F)(F)F)Nc1nc(nc(n1)N[C@H](C)C(F)(F)F)c2cccc(n2)Cl
CACTVS 3.385	C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
ACDLabs 12.01	c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
OpenEye OEToolkits 2.0.6	CC(C(F)(F)F)Nc1nc(nc(n1)NC(C)C(F)(F)F)c2cccc(n2)Cl

Name:

6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

ChEMBL:

CHEMBL4279047

DrugBank:

DB17097

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).