Chemical Components in the PDB

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68T : Summary

Code

68T

One-letter code

X

Molecule name

5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
OpenEye OEToolkits 2.0.4 2,4-dimethoxy-~{N}-(3-methoxyphenyl)sulfonyl-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]benzamide

Formula

C23 H21 N O7 S2

Formal charge

0

Molecular weight

487.545 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC
SMILES CACTVS 3.385 COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
SMILES OpenEye OEToolkits 2.0.4 COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO
Canonical SMILES CACTVS 3.385 COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
Canonical SMILES OpenEye OEToolkits 2.0.4 COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO

IUPAC InChI

InChI=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)

IUPAC InChI key

GFHHFWCGCHIDBF-UHFFFAOYSA-N
68T

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-18

Last modified at

2016-07-01

Status

Released

Obsoleted

Not Assigned