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SummaryGeometryRelated PDB entries

VBG

Summary
Name:2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile
Formula:C34 H30 F8 N4 O5 S
Formal charge:0
Formula weight:758.678 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile
OpenEye OEToolkits2.0.72-[[2-[4-[(3~{R})-1-(4-ethanoylpiperazin-1-yl)carbonyl-3-(4-fluorophenyl)sulfonyl-pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl]oxymethyl]-3-fluoranyl-benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N5CCN(C(N4CCC(c2ccc(C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C
InChIInChI1.03InChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1
InChIKeyInChI1.03QJQIXZIPDHUXKU-HKBQPEDESA-N
SMILES_CANONICALCACTVS3.385CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
SMILESCACTVS3.385CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F
SMILESOpenEye OEToolkits2.0.7CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F

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PDB entries from 2026-01-28

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