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SummaryGeometryRelated PDB entries

VN2

Summary
Name:N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
Formula:C34 H21 F9 N4 O2
Formal charge:0
Formula weight:688.542 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(1~{S})-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]pyridin-3-yl]amino]ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1cnccc1c1ccc(cc1)C(F)(F)F)C(NC(=O)c1cnccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
InChIInChI1.06InChI=1S/C34H21F9N4O2/c35-32(36,37)22-8-4-19(5-9-22)25-12-14-44-17-27(25)30(48)47-29(21-2-1-3-24(16-21)34(41,42)43)31(49)46-28-18-45-15-13-26(28)20-6-10-23(11-7-20)33(38,39)40/h1-18,29H,(H,46,49)(H,47,48)/t29-/m0/s1
InChIKeyInChI1.06BXBAJPGXWPVCNU-LJAQVGFWSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[C@@H](NC(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F
SMILESCACTVS3.385FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[CH](NC(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)Nc2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)C(F)(F)F)C(C(=O)Nc2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F

225158

PDB entries from 2024-09-18

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