Chemical Components in the PDB

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N8A : Summary

Code

N8A

One-letter code

X

Molecule name

4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 1-(2-oxidanyl-5-sulfamoyl-phenyl)-3-(2-pyridin-2-ylethyl)urea

Formula

C14 H16 N4 O4 S

Formal charge

0

Molecular weight

336.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccnc1CCNC(Nc2cc(ccc2O)S(=O)(=O)N)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C14H16N4O4S/c15-23(21,22)11-4-5-13(19)12(9-11)18-14(20)17-8-6-10-3-1-2-7-16-10/h1-5,7,9,19H,6,8H2,(H2,15,21,22)(H2,17,18,20)

IUPAC InChI key

BTQJGTGBPQIYNN-UHFFFAOYSA-N
N8A

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

2019-05-06

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned