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Summary Geometry Related PDB entries

81H

Summary

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
Formula:	C22 H14 F7 N5 O2
Formal charge:	0
Formula weight:	513.368 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-3-(1,2,3,4-tetrazol-1-yl)-1-[5-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(cn1)c1ccc(OC(F)(F)F)cc1
InChI	InChI	1.03	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	InChI	1.03	NCEHACHJIXJSPD-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(F)F)cc4
SMILES	CACTVS	3.385	O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(F)F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc(nc2)C(C(Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OC(F)(F)F

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PDB entries from 2024-07-10

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