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SummaryGeometryRelated PDB entries

IV3

Summary
Name:ivosidenib
Synonyms:N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide
Formula:C28 H22 Cl F3 N6 O3
Formal charge:0
Formula weight:582.961 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide
OpenEye OEToolkits2.0.7(2~{S})-~{N}-[(1~{S})-2-[[3,3-bis(fluoranyl)cyclobutyl]amino]-1-(2-chlorophenyl)-2-oxidanylidene-ethyl]-1-(4-cyanopyridin-2-yl)-~{N}-(5-fluoranylpyridin-3-yl)-5-oxidanylidene-pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC1(F)CC(C1)NC(=O)C(c1ccccc1Cl)N(c1cc(F)cnc1)C(=O)C1CCC(=O)N1c1nccc(C#N)c1
InChIInChI1.06InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
InChIKeyInChI1.06WIJZXSAJMHAVGX-DHLKQENFSA-N
SMILES_CANONICALCACTVS3.385Fc1cncc(c1)N([C@H](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N
SMILESCACTVS3.385Fc1cncc(c1)N([CH](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[CH]4CCC(=O)N4c5cc(ccn5)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)[C@@H](C(=O)NC2CC(C2)(F)F)N(c3cc(cnc3)F)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)C(C(=O)NC2CC(C2)(F)F)N(c3cc(cnc3)F)C(=O)C4CCC(=O)N4c5cc(ccn5)C#N)Cl

224201

數據於2024-08-28公開中

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