Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

68T

Summary
Name:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
Formula:C23 H21 N O7 S2
Formal charge:0
Formula weight:487.545 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
OpenEye OEToolkits2.0.42,4-dimethoxy-~{N}-(3-methoxyphenyl)sulfonyl-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC
InChIInChI1.03InChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)
InChIKeyInChI1.03GFHHFWCGCHIDBF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
SMILESCACTVS3.385COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
SMILES_CANONICALOpenEye OEToolkits2.0.4COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO
SMILESOpenEye OEToolkits2.0.4COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO

220113

PDB entries from 2024-05-22

PDB statisticsPDBj update infoContact PDBjnumon