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SummaryGeometryRelated PDB entries

A1CBF

Summary
Name:(1P)-1-{4-(benzylamino)-2-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-2-methyl-1H-indole-4-carboxamide
Formula:C31 H32 N6 O3
Formal charge:0
Formula weight:536.624 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(1P)-1-{4-(benzylamino)-2-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-2-methyl-1H-indole-4-carboxamide
OpenEye OEToolkits3.1.0.02-methyl-1-[2-methyl-1-(2-morpholin-4-yl-2-oxidanylidene-ethyl)-4-[(phenylmethyl)amino]pyrrolo[2,3-b]pyridin-6-yl]indole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(Cn1c2nc(cc(NCc3ccccc3)c2cc1C)n1c2cccc(C(N)=O)c2cc1C)N1CCOCC1
InChIInChI1.06InChI=1S/C31H32N6O3/c1-20-15-25-26(33-18-22-7-4-3-5-8-22)17-28(34-31(25)36(20)19-29(38)35-11-13-40-14-12-35)37-21(2)16-24-23(30(32)39)9-6-10-27(24)37/h3-10,15-17H,11-14,18-19H2,1-2H3,(H2,32,39)(H,33,34)
InChIKeyInChI1.06XPRRXLBYANVKMG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc2c(NCc3ccccc3)cc(nc2n1CC(=O)N4CCOCC4)n5c(C)cc6c5cccc6C(N)=O
SMILESCACTVS3.385Cc1cc2c(NCc3ccccc3)cc(nc2n1CC(=O)N4CCOCC4)n5c(C)cc6c5cccc6C(N)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1cc2c(cc(nc2n1CC(=O)N3CCOCC3)n4c(cc5c4cccc5C(=O)N)C)NCc6ccccc6
SMILESOpenEye OEToolkits3.1.0.0Cc1cc2c(cc(nc2n1CC(=O)N3CCOCC3)n4c(cc5c4cccc5C(=O)N)C)NCc6ccccc6

257629

PDB entries from 2026-08-05

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