Chemical Components in the PDB

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N7D : Summary

Code

N7D

One-letter code

X

Molecule name

3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 1-(4-oxidanylbutyl)-3-(3-sulfamoylphenyl)urea

Formula

C11 H17 N3 O4 S

Formal charge

0

Molecular weight

287.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCCCNC(Nc1cc(ccc1)S(=O)(=O)N)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1cccc(NC(=O)NCCCCO)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCCCO
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1cccc(NC(=O)NCCCCO)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCCCO

IUPAC InChI

InChI=1S/C11H17N3O4S/c12-19(17,18)10-5-3-4-9(8-10)14-11(16)13-6-1-2-7-15/h3-5,8,15H,1-2,6-7H2,(H2,12,17,18)(H2,13,14,16)

IUPAC InChI key

VHNLDERZDZTERH-UHFFFAOYSA-N
N7D

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-06

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned