Chemical Components in the PDB

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I7S : Summary

Code

I7S

One-letter code

X

Molecule name

6-methylpyridine-2,3-dicarboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-methylpyridine-2,3-dicarboxylic acid

Formula

C8 H7 N O4

Formal charge

0

Molecular weight

181.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(C(O)=O)c(n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(n1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(C(O)=O)c(n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(n1)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H7NO4/c1-4-2-3-5(7(10)11)6(9-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)

IUPAC InChI key

PHQBKLKZIXCRIX-UHFFFAOYSA-N
I7S

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-17

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned