Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PQQ : Summary

Code

PQQ

One-letter code

X

Molecule name

PYRROLOQUINOLINE QUINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
OpenEye OEToolkits 1.5.0 4,5-dioxo-1H-pyrrolo[5,4-f]quinoline-2,7,9-tricarboxylic acid

Formula

C14 H6 N2 O8

Formal charge

0

Molecular weight

330.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
SMILES CACTVS 3.341 OC(=O)c1[nH]c2c(c1)C(=O)C(=O)c3nc(cc(C(O)=O)c23)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1[nH]c2c(c1)C(=O)C(=O)c3nc(cc(C(O)=O)c23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

IUPAC InChI key

MMXZSJMASHPLLR-UHFFFAOYSA-N
PQQ

wwPDB Information

Atom count

30 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned