Chemical Components in the PDB

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NIM : Summary

Code

NIM

One-letter code

X

Molecule name

4-NITRO-2-PHENOXYMETHANESULFONANILIDE

Synonyms

NIMESULIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
OpenEye OEToolkits 1.5.0 N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide

Formula

C13 H12 N2 O5 S

Formal charge

0

Molecular weight

308.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c2cc(Oc1ccccc1)c(cc2)NS(=O)(=O)C
SMILES CACTVS 3.341 C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

IUPAC InChI key

HYWYRSMBCFDLJT-UHFFFAOYSA-N
NIM

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned