Chemical Components in the PDB

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1SE : Summary

Code

1SE

One-letter code

X

Molecule name

N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[4-[(3-nitro-4-oxidanyl-phenyl)carbonylamino]phenyl]pyridine-2-carboxamide

Formula

C19 H14 N4 O5

Formal charge

0

Molecular weight

378.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2ccc(NC(=O)c1ccc(O)c([N+]([O-])=O)c1)cc2)c3ncccc3
SMILES CACTVS 3.370 Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2
SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.370 Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26)

IUPAC InChI key

QFXQBOSIGGGQEW-UHFFFAOYSA-N
1SE

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned