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BioLiP

PDB CCD ID: 46G
Number of entries in BioLiP: 1
Chemical formula: C22 H17 F2 N5 O2
InChI: InChI=1S/C22H17F2N5O2/c1-12-6-19(31-28-12)14-9-17(23)20-26-27-21(29(20)11-14)22(2,24)15-4-5-18-13(7-15)8-16(30-3)10-25-18/h4-11H,1-3H3/t22-/m1/s1
InChIKey: WIXYFSZDBHGKBE-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cnc2ccc(cc2c1)[C@@](C)(F)c3nnc4n3cc(cc4F)c5onc(C)c5
ACDLabs 12.01Fc4cc(cn1c4nnc1C(F)(c3cc2cc(OC)cnc2cc3)C)c5onc(c5)C
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@](C)(c4ccc5c(c4)cc(cn5)OC)F)F
CACTVS 3.385COc1cnc2ccc(cc2c1)[C](C)(F)c3nnc4n3cc(cc4F)c5onc(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)(c4ccc5c(c4)cc(cn5)OC)F)F
Name:6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline
ChEMBL: CHEMBL3414918
ZINC: ZINC000150078522
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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