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BioLiP

PDB CCD ID: 3U9
Number of entries in BioLiP: 4
Chemical formula: C17 H18 F N5 O2
InChI: InChI=1S/C17H18FN5O2/c1-10(13-7-12(18)4-5-15(13)24-3)25-16-6-11(8-20-17(16)19)14-9-21-22-23(14)2/h4-10H,1-3H3,(H2,19,20)/t10-/m1/s1
InChIKey: GXUFIECYEKHMLD-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3C
ACDLabs 12.01Fc1cc(c(OC)cc1)C(Oc2cc(cnc2N)c3cnnn3C)C
CACTVS 3.385COc1ccc(F)cc1[CH](C)Oc2cc(cnc2N)c3cnnn3C
CACTVS 3.385COc1ccc(F)cc1[C@@H](C)Oc2cc(cnc2N)c3cnnn3C
OpenEye OEToolkits 1.7.6CC(c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3C
Name:3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine
ChEMBL: CHEMBL3286808
ZINC: ZINC000098208469
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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