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BioLiP

PDB CCD ID: VOR
Number of entries in BioLiP: 12
Chemical formula: C16 H14 F3 N5 O
InChI: InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O
OpenEye OEToolkits 1.7.6C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O
CACTVS 3.385C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F
ACDLabs 12.01Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C
CACTVS 3.385C[CH](c1ncncc1F)[C](O)(Cn2cncn2)c3ccc(F)cc3F
Name:Voriconazole;
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
ChEMBL: CHEMBL638
DrugBank: DB00582
ZINC: ZINC000000014864
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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