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SummaryGeometryRelated PDB entries

UP9

Summary
Name:(2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
Formula:C28 H38 F N7 O3
Formal charge:0
Formula weight:539.645 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
OpenEye OEToolkits2.0.7(7~{S})-3-fluoranyl-4-[(3~{R})-3-(3-methyl-2-oxidanylidene-imidazolidin-1-yl)piperidin-1-yl]-7-(4-methylpiperazin-1-yl)carbonyl-6,7,8,9-tetrahydro-5~{H}-carbazole-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCN(C)CC1)C1Cc2[NH]c3c(cc(F)c(N4CCCC(C4)N4CCN(C)C4=O)c3c2CC1)C(N)=O
InChIInChI1.06InChI=1S/C28H38FN7O3/c1-32-8-11-34(12-9-32)27(38)17-5-6-19-22(14-17)31-24-20(26(30)37)15-21(29)25(23(19)24)35-7-3-4-18(16-35)36-13-10-33(2)28(36)39/h15,17-18,31H,3-14,16H2,1-2H3,(H2,30,37)/t17-,18-/m0/s1
InChIKeyInChI1.06HAKSZOOIIKBVPT-ROUUACIJSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)C(=O)[C@H]2CCc3c(C2)[nH]c4c(cc(F)c(N5CCC[C@H](C5)N6CCN(C)C6=O)c34)C(N)=O
SMILESCACTVS3.385CN1CCN(CC1)C(=O)[CH]2CCc3c(C2)[nH]c4c(cc(F)c(N5CCC[CH](C5)N6CCN(C)C6=O)c34)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCN(CC1)C(=O)[C@H]2CCc3c([nH]c4c3c(c(cc4C(=O)N)F)N5CCC[C@H](C5)N6CCN(C6=O)C)C2
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1)C(=O)C2CCc3c([nH]c4c3c(c(cc4C(=O)N)F)N5CCCC(C5)N6CCN(C6=O)C)C2

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PDB entries from 2024-08-07

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