Chemical Components in the PDB

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VYV : Summary

Code

VYV

One-letter code

X

Molecule name

4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 1-phenyl-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea

Formula

C15 H18 N4 O5 S2

Formal charge

0

Molecular weight

398.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccccc1NC(NCCS(Nc2ccc(cc2)S(=O)(=O)N)(=O)=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccccc2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C15H18N4O5S2/c16-26(23,24)14-8-6-13(7-9-14)19-25(21,22)11-10-17-15(20)18-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H2,16,23,24)(H2,17,18,20)

IUPAC InChI key

JWGFBEXNOWIWRP-UHFFFAOYSA-N
VYV

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-22

Last modified at

2020-12-18

Status

Released

Obsoleted

Not Assigned