Chemical Components in the PDB

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7L9 : Summary

Code

7L9

One-letter code

X

Molecule name

4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid
OpenEye OEToolkits 2.0.6 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid

Formula

C14 H9 N O6

Formal charge

0

Molecular weight

287.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(c1)c2c(cnc(c2)C(O)=O)C(=O)O
SMILES CACTVS 3.385 OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C14H9NO6/c16-12(17)8-3-1-2-7(4-8)9-5-11(14(20)21)15-6-10(9)13(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)

IUPAC InChI key

NBVHLJGGHJLTGM-UHFFFAOYSA-N
7L9

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-09

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned