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SummaryGeometryRelated PDB entries

A1DRM

Summary
Name:3-methoxy-N-(2-methoxyethyl)-N-methyl-4-[(3-{4-[(oxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]benzene-1-sulfonamide
Formula:C29 H35 F3 N4 O5 S
Formal charge:0
Formula weight:608.672 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.523-methoxy-N-(2-methoxyethyl)-N-methyl-4-[(3-{4-[(oxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]benzene-1-sulfonamide
OpenEye OEToolkits3.1.0.03-methoxy-~{N}-(2-methoxyethyl)-~{N}-methyl-4-[3-[4-(oxan-4-ylamino)-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]prop-2-ynylamino]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52COCCN(C)S(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI1.06InChI=1S/C29H35F3N4O5S/c1-35(14-17-39-2)42(37,38)23-9-10-26(28(19-23)40-3)33-13-5-6-22-18-24-25(34-21-11-15-41-16-12-21)7-4-8-27(24)36(22)20-29(30,31)32/h4,7-10,18-19,21,33-34H,11-17,20H2,1-3H3
InChIKeyInChI1.06LVGOVYUDTVDWBU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCCN(C)[S](=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1
SMILESCACTVS3.385COCCN(C)[S](=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CN(CCOC)S(=O)(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCOCC4
SMILESOpenEye OEToolkits3.1.0.0CN(CCOC)S(=O)(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCOCC4

258735

PDB entries from 2026-08-26

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