Chemical Components in the PDB

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514 : Summary

Code

514

One-letter code

X

Molecule name

(3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C]PYRAZOL-5-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (3E)-5-acetyl-3-[(phenylcarbonyl)imino]-3,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
OpenEye OEToolkits 1.5.0 (NE)-N-(5-ethanoyl-6H-pyrrolo[4,3-d]pyrazol-5-ium-3-ylidene)benzamide

Formula

C14 H11 N4 O2

Formal charge

1

Molecular weight

267.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C([N+]3=CC=2C(=N/C(=O)c1ccccc1)\N=NC=2C3)C
SMILES CACTVS 3.385 CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.5 CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3
Canonical SMILES CACTVS 3.385 CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.5 CC(=O)[N+]1=CC\2=C(C1)N=N/C2=N/C(=O)c3ccccc3

IUPAC InChI

InChI=1S/C14H11N4O2/c1-9(19)18-7-11-12(8-18)16-17-13(11)15-14(20)10-5-3-2-4-6-10/h2-7H,8H2,1H3/q+1/b15-13+

IUPAC InChI key

SWJVFMCHEFMLDD-FYWRMAATSA-N
514

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-19

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned