Chemical Components in the PDB

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NNV : Summary

Code

NNV

One-letter code

X

Molecule name

(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid
OpenEye OEToolkits 1.7.6 (1R,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid

Formula

C14 H14 N2 O4

Formal charge

0

Molecular weight

274.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C3C=2N=C1C=CCC(C(=O)O)C1NC=2C=CC3
SMILES CACTVS 3.370 OC(=O)[CH]1CC=CC2=NC3=C(N[CH]12)C=CC[CH]3C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1C=CC2=NC3=C(C=CCC3C(=O)O)NC2C1C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1CC=CC2=NC3=C(N[C@@H]12)C=CC[C@H]3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1C=CC2=NC3=C(C=CC[C@H]3C(=O)O)NC2[C@@H]1C(=O)O

IUPAC InChI

InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1

IUPAC InChI key

FXTPBWZKMDQSSJ-XLDPMVHQSA-N
NNV

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-24

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned