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SummaryGeometryRelated PDB entries

A1DVC

Summary
Name:N-cyclopropyl-N'-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea
Formula:C20 H23 N7 O2
Formal charge:0
Formula weight:393.442 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-cyclopropyl-N'-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea
OpenEye OEToolkits3.1.0.01-cyclopropyl-3-[4-[(2,2-dimethyl-5-oxidanylidene-pyrrolidin-1-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(NC1CC1)Nc1cccc2c3c(ncnc3[NH]c21)NN1C(=O)CCC1(C)C
InChIInChI1.06InChI=1S/C20H23N7O2/c1-20(2)9-8-14(28)27(20)26-18-15-12-4-3-5-13(24-19(29)23-11-6-7-11)16(12)25-17(15)21-10-22-18/h3-5,10-11H,6-9H2,1-2H3,(H2,23,24,29)(H2,21,22,25,26)
InChIKeyInChI1.06BWMBRNBBGBZHFO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4c(NC(=O)NC5CC5)cccc4c23
SMILESCACTVS3.385CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4c(NC(=O)NC5CC5)cccc4c23
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1(CCC(=O)N1Nc2c3c4cccc(c4[nH]c3ncn2)NC(=O)NC5CC5)C
SMILESOpenEye OEToolkits3.1.0.0CC1(CCC(=O)N1Nc2c3c4cccc(c4[nH]c3ncn2)NC(=O)NC5CC5)C

262513

PDB entries from 2026-11-04

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