Chemical Components in the PDB

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9D8 : Summary

Code

9D8

One-letter code

X

Molecule name

4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide

Formula

C23 H23 Cl N2 O3 S

Formal charge

0

Molecular weight

442.958 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.6 CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)S(=O)(=O)Nc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)S(=O)(=O)Nc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C23H23ClN2O3S/c1-2-15-26(17-18-7-4-3-5-8-18)23(27)19-11-13-22(14-12-19)30(28,29)25-21-10-6-9-20(24)16-21/h3-14,16,25H,2,15,17H2,1H3

IUPAC InChI key

VMGWOAVOASXXIH-UHFFFAOYSA-N
9D8

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-10

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned