Chemical Components in the PDB

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ZZY : Summary

Code

ZZY

One-letter code

X

Molecule name

1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2-nitrophenyl)sulfonyl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide
OpenEye OEToolkits 1.6.1 1-(2-nitrophenyl)sulfonylpyrrolo[2,3-e]pyridine-6-carboxamide

Formula

C14 H10 N4 O5 S

Formal charge

0

Molecular weight

346.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N
SMILES CACTVS 3.352 NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O
SMILES OpenEye OEToolkits 1.6.1 c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N
Canonical SMILES CACTVS 3.352 NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N

IUPAC InChI

InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)

IUPAC InChI key

USLOIFPDNUDIEG-UHFFFAOYSA-N
ZZY

wwPDB Information

Atom count

34 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned