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SummaryGeometryRelated PDB entries

A1CX5

Summary
Name:1-[(8-cyclopropyl-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one
Formula:C19 H21 N5 O
Formal charge:0
Formula weight:335.403 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.521-[(8-cyclopropyl-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one
OpenEye OEToolkits3.1.0.01-[(8-cyclopropyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethyl-pyrrolidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C1CCC(C)(C)N1Nc1ncnc2[NH]c3c(cccc3C3CC3)c12
InChIInChI1.06InChI=1S/C19H21N5O/c1-19(2)9-8-14(25)24(19)23-18-15-13-5-3-4-12(11-6-7-11)16(13)22-17(15)20-10-21-18/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21,22,23)
InChIKeyInChI1.06WHFVEMQFBWROQI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4c(cccc4c23)C5CC5
SMILESCACTVS3.385CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4c(cccc4c23)C5CC5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1(CCC(=O)N1Nc2c3c4cccc(c4[nH]c3ncn2)C5CC5)C
SMILESOpenEye OEToolkits3.1.0.0CC1(CCC(=O)N1Nc2c3c4cccc(c4[nH]c3ncn2)C5CC5)C

248335

PDB entries from 2026-01-28

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