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BioLiP

PDB CCD ID: 9UO
Number of entries in BioLiP: 9
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:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1nc(N[CH](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@H](C(F)(F)F)Nc1nc(nc(n1)N[C@H](C)C(F)(F)F)c2cccc(n2)Cl
CACTVS 3.385C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
ACDLabs 12.01c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
OpenEye OEToolkits 2.0.6CC(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, Peter L 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).

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