Chemical Components in the PDB

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7UE : Summary

Code

7UE

One-letter code

X

Molecule name

5-pyrrol-1-ylpyridine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-pyrrol-1-ylpyridine-3-carboxylic acid

Formula

C10 H8 N2 O2

Formal charge

0

Molecular weight

188.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cncc(c1)n2cccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccn(c1)c2cc(cnc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cncc(c1)n2cccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccn(c1)c2cc(cnc2)C(=O)O

IUPAC InChI

InChI=1S/C10H8N2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h1-7H,(H,13,14)

IUPAC InChI key

MBHJQDUXANKYCO-UHFFFAOYSA-N
7UE

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-01

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned