Chemical Components in the PDB

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9E8 : Summary

Code

9E8

One-letter code

X

Molecule name

1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

Formula

C15 H16 Cl N3 O3 S

Formal charge

0

Molecular weight

353.824 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCNC(=O)Nc2ccc(cc2)Cl)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCNC(=O)Nc2ccc(cc2)Cl)S(=O)(=O)N

IUPAC InChI

InChI=1S/C15H16ClN3O3S/c16-12-3-5-13(6-4-12)19-15(20)18-10-9-11-1-7-14(8-2-11)23(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)

IUPAC InChI key

VPDAMEWDQFFXRN-UHFFFAOYSA-N
9E8

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-11

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned