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Summary Geometry Related PDB entries

VT2

Summary

Name:	(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
Formula:	C31 H22 F4 N6 O2
Formal charge:	0
Formula weight:	586.539 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	4-[[4-[2-[6-[(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-2-oxidanyl-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl]ethenyl]phenoxy]methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1
InChIKey	InChI	1.03	CHNOUXLXTKTWQU-PMERELPUSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C=C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3
SMILES	CACTVS	3.385	O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C([C@](Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C(C(Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N

222415

數據於2024-07-10公開中

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