Chemical Components in the PDB

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GRI : Summary

Code

GRI

One-letter code

X

Molecule name

6-formyl-9-methoxyphenazine-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-formyl-9-methoxyphenazine-1-carboxylic acid
OpenEye OEToolkits 1.7.2 6-methanoyl-9-methoxy-phenazine-1-carboxylic acid

Formula

C15 H10 N2 O4

Formal charge

0

Molecular weight

282.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2c1nc3c(nc1ccc2)c(ccc3OC)C=O
SMILES CACTVS 3.370 COc1ccc(C=O)c2nc3cccc(C(O)=O)c3nc12
SMILES OpenEye OEToolkits 1.7.2 COc1ccc(c2c1nc3c(cccc3n2)C(=O)O)C=O
Canonical SMILES CACTVS 3.370 COc1ccc(C=O)c2nc3cccc(C(O)=O)c3nc12
Canonical SMILES OpenEye OEToolkits 1.7.2 COc1ccc(c2c1nc3c(cccc3n2)C(=O)O)C=O

IUPAC InChI

InChI=1S/C15H10N2O4/c1-21-11-6-5-8(7-18)12-14(11)17-13-9(15(19)20)3-2-4-10(13)16-12/h2-7H,1H3,(H,19,20)

IUPAC InChI key

NJJLLHHIAVHAEL-UHFFFAOYSA-N
GRI

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-01

Last modified at

2011-08-26

Status

Released

Obsoleted

Not Assigned