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Summary Geometry Related PDB entries

VOR

Summary

Name:	Voriconazole
Synonyms:	(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Formula:	C16 H14 F3 N5 O
Formal charge:	0
Formula weight:	349.31 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
OpenEye OEToolkits	1.7.6	(2R,3S)-2-[2,4-bis(fluoranyl)phenyl]-3-(5-fluoranylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C
InChI	InChI	1.03	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	InChI	1.03	BCEHBSKCWLPMDN-MGPLVRAMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F
SMILES	CACTVS	3.385	C[CH](c1ncncc1F)[C](O)(Cn2cncn2)c3ccc(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O
SMILES	OpenEye OEToolkits	1.7.6	CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O

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