Chemical Components in the PDB

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D7A : Summary

Code

D7A

One-letter code

X

Molecule name

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
OpenEye OEToolkits 1.7.6 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoyl-benzamide

Formula

C17 H20 N2 O5 S

Formal charge

0

Molecular weight

364.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c2ccc(C(=O)NCCc1ccc(OC)c(OC)c1)cc2
SMILES CACTVS 3.370 COc1ccc(CCNC(=O)c2ccc(cc2)[S](N)(=O)=O)cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 COc1ccc(CCNC(=O)c2ccc(cc2)[S](N)(=O)=O)cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)CCNC(=O)c2ccc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C17H20N2O5S/c1-23-15-8-3-12(11-16(15)24-2)9-10-19-17(20)13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)

IUPAC InChI key

ZVVZHSQXKXOTQG-UHFFFAOYSA-N
D7A

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-05

Last modified at

2012-03-30

Status

Released

Obsoleted

Not Assigned