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SummaryGeometryRelated PDB entries

G9V

Summary
Name:6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
Formula:C24 H25 N5 O3
Formal charge:0
Formula weight:431.487 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
OpenEye OEToolkits2.0.66-but-3-enyl-4-(1-methyl-6-morpholin-4-ylcarbonyl-benzimidazol-4-yl)-1~{H}-pyrrolo[2,3-c]pyridin-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3c(cc(C1=CN(CC[C@H]=C)C(c2nccc12)=O)c4c3n(C)cn4)C(N5CCOCC5)=O
InChIInChI1.03InChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-22(17)24(29)31)18-12-16(13-20-21(18)26-15-27(20)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3
InChIKeyInChI1.03XJRUWGFZGQNPPD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cnc2c1cc(cc2C3=CN(CCC=C)C(=O)c4[nH]ccc34)C(=O)N5CCOCC5
SMILESCACTVS3.385Cn1cnc2c1cc(cc2C3=CN(CCC=C)C(=O)c4[nH]ccc34)C(=O)N5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1cnc2c1cc(cc2C3=CN(C(=O)c4c3cc[nH]4)CCC=C)C(=O)N5CCOCC5
SMILESOpenEye OEToolkits2.0.6Cn1cnc2c1cc(cc2C3=CN(C(=O)c4c3cc[nH]4)CCC=C)C(=O)N5CCOCC5

218853

PDB entries from 2024-04-24

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