Chemical Components in the PDB

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X07 : Summary

Code

X07

One-letter code

X

Molecule name

5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
OpenEye OEToolkits 1.7.0 5-nitro-2-(pyridin-3-ylmethylamino)benzamide

Formula

C13 H12 N4 O3

Formal charge

0

Molecular weight

272.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c2ccc(NCc1cccnc1)c(C(=O)N)c2
SMILES CACTVS 3.370 NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(cnc1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cnc1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C13H12N4O3/c14-13(18)11-6-10(17(19)20)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H2,14,18)

IUPAC InChI key

YGOUPMYBESSSAI-UHFFFAOYSA-N
X07

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-17

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned