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BioLiP

PDB CCD ID: 65N
Number of entries in BioLiP: 1
Chemical formula: C15 H13 F3 N6 O
InChI: InChI=1S/C15H13F3N6O/c1-24(8-2-4-9(5-3-8)25-15(16,17)18)11-7-6-10-12(22-11)13(19)23-14(20)21-10/h2-7H,1H3,(H4,19,20,21,23)
InChIKey: JEGBSKQTMYWCPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN(c1ccc(cc1)OC(F)(F)F)c2ccc3c(n2)c(nc(n3)N)N
ACDLabs 12.01c13nc(nc(c1nc(N(c2ccc(OC(F)(F)F)cc2)C)cc3)N)N
CACTVS 3.385CN(c1ccc(OC(F)(F)F)cc1)c2ccc3nc(N)nc(N)c3n2
Name:N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine
ZINC: ZINC000584905242
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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