Chemical Components in the PDB

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C9E : Summary

Code

C9E

One-letter code

X

Molecule name

Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ethyl 1~{H}-pyrrolo[2,3-b]pyridine-4-carboxylate

Formula

C10 H10 N2 O2

Formal charge

0

Molecular weight

190.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1ccnc2[nH]ccc12
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1ccnc2c1cc[nH]2
Canonical SMILES CACTVS 3.385 CCOC(=O)c1ccnc2[nH]ccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1ccnc2c1cc[nH]2

IUPAC InChI

InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9/h3-6H,2H2,1H3,(H,11,12)

IUPAC InChI key

CKCBQXQNAUHBDX-UHFFFAOYSA-N
C9E

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-23

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned