Chemical Components in the PDB

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I4H : Summary

Code

I4H

One-letter code

X

Molecule name

~{N}-ethyl-4-methyl-3-nitro-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-ethyl-4-methyl-3-nitro-benzamide

Formula

C10 H12 N2 O3

Formal charge

0

Molecular weight

208.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C
Canonical SMILES CACTVS 3.385 CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C

IUPAC InChI

InChI=1S/C10H12N2O3/c1-3-11-10(13)8-5-4-7(2)9(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)

IUPAC InChI key

NBDKJRNBTBHWNK-UHFFFAOYSA-N
I4H

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-10

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned