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9LG

Summary
Name:N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
Formula:C28 H26 F N3 O3 S
Formal charge:0
Formula weight:503.588 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
OpenEye OEToolkits2.0.66-(2-fluorophenyl)sulfonyl-~{N},1-bis(phenylmethyl)-5,7-dihydro-4~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(C(=O)NCc1ccccc1)cc3CCN(S(c2ccccc2F)(=O)=O)Cc3n4Cc5ccccc5
InChIInChI1.03InChI=1S/C28H26FN3O3S/c29-24-13-7-8-14-27(24)36(34,35)31-16-15-23-17-25(28(33)30-18-21-9-3-1-4-10-21)32(26(23)20-31)19-22-11-5-2-6-12-22/h1-14,17H,15-16,18-20H2,(H,30,33)
InChIKeyInChI1.03RHCKOZJXWTXZPZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4)c3C2)C(=O)NCc5ccccc5
SMILESCACTVS3.385Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4)c3C2)C(=O)NCc5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CNC(=O)c2cc3c(n2Cc4ccccc4)CN(CC3)S(=O)(=O)c5ccccc5F
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CNC(=O)c2cc3c(n2Cc4ccccc4)CN(CC3)S(=O)(=O)c5ccccc5F

218500

PDB entries from 2024-04-17

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