Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

17N : Summary

Code

17N

One-letter code

X

Molecule name

8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid
OpenEye OEToolkits 1.7.0 8-methoxynaphtho[1,2-e][1,3]benzodioxole-5,6-dicarboxylic acid

Formula

C18 H12 O7

Formal charge

0

Molecular weight

340.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O
SMILES CACTVS 3.370 COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O
Canonical SMILES CACTVS 3.370 COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O

IUPAC InChI

InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)

IUPAC InChI key

KTEBZKXXNMHJFH-UHFFFAOYSA-N
17N

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-22

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned