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SummaryGeometryRelated PDB entries

A1CX2

Summary
Name:N-{4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-2,2-difluoroacetamide
Formula:C17 H16 F2 N6 O3
Formal charge:0
Formula weight:390.344 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-{4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-2,2-difluoroacetamide
OpenEye OEToolkits3.1.0.0~{N}-[4-[(4,4-dimethyl-2-oxidanylidene-1,3-oxazolidin-3-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]-2,2-bis(fluoranyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC1(C)COC(=O)N1Nc1ncnc2[NH]c3c(cccc3NC(=O)C(F)F)c12
InChIInChI1.06InChI=1S/C17H16F2N6O3/c1-17(2)6-28-16(27)25(17)24-14-10-8-4-3-5-9(22-15(26)12(18)19)11(8)23-13(10)20-7-21-14/h3-5,7,12H,6H2,1-2H3,(H,22,26)(H2,20,21,23,24)
InChIKeyInChI1.06PTHRQERZTZIPHI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)COC(=O)N1Nc2ncnc3[nH]c4c(NC(=O)C(F)F)cccc4c23
SMILESCACTVS3.385CC1(C)COC(=O)N1Nc2ncnc3[nH]c4c(NC(=O)C(F)F)cccc4c23
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1(COC(=O)N1Nc2c3c4cccc(c4[nH]c3ncn2)NC(=O)C(F)F)C
SMILESOpenEye OEToolkits3.1.0.0CC1(COC(=O)N1Nc2c3c4cccc(c4[nH]c3ncn2)NC(=O)C(F)F)C

248636

PDB entries from 2026-02-04

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