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BioLiP Library

PDB CCD ID: 81H
Number of entries in BioLiP: 1
Chemical formula: C22 H14 F7 N5 O2
InChI: InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2/t20-/m0/s1
InChIKey: NCEHACHJIXJSPD-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(nc2)C(C(Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OC(F)(F)F
CACTVS 3.385O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(F)F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OC(F)(F)F
ACDLabs 12.01OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(cn1)c1ccc(OC(F)(F)F)cc1
CACTVS 3.385O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(F)F)cc4
Name:(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol
ChEMBL: CHEMBL3311227
DrugBank: DB17758
ZINC: ZINC000144931269
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)(download the PDF file).
  • 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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