Chemical Components in the PDB

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6EN : Summary

Code

6EN

One-letter code

X

Molecule name

3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.4 3-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid

Formula

C14 H12 N4 O2

Formal charge

0

Molecular weight

268.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c13ncccc1c(Nc2c(C(O)=O)ccnc2)cn3C
SMILES CACTVS 3.385 Cn1cc(Nc2cnccc2C(O)=O)c3cccnc13
SMILES OpenEye OEToolkits 2.0.4 Cn1cc(c2c1nccc2)Nc3cnccc3C(=O)O
Canonical SMILES CACTVS 3.385 Cn1cc(Nc2cnccc2C(O)=O)c3cccnc13
Canonical SMILES OpenEye OEToolkits 2.0.4 Cn1cc(c2c1nccc2)Nc3cnccc3C(=O)O

IUPAC InChI

InChI=1S/C14H12N4O2/c1-18-8-12(9-3-2-5-16-13(9)18)17-11-7-15-6-4-10(11)14(19)20/h2-8,17H,1H3,(H,19,20)

IUPAC InChI key

RBGNHCYGFBRIRO-UHFFFAOYSA-N
6EN

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-23

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned