Chemical Components in the PDB

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2YE : Summary

Code

2YE

One-letter code

X

Molecule name

2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
OpenEye OEToolkits 2.0.7 2-azanyl-~{N},~{N}-dimethyl-5-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzamide

Formula

C16 H16 N4 O

Formal charge

0

Molecular weight

280.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)C(=O)c1cc(ccc1N)c1cc2cc[NH]c2nc1
SMILES CACTVS 3.385 CN(C)C(=O)c1cc(ccc1N)c2cnc3[nH]ccc3c2
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)c1cc(ccc1N)c2cc3cc[nH]c3nc2
Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1cc(ccc1N)c2cnc3[nH]ccc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)c1cc(ccc1N)c2cc3cc[nH]c3nc2

IUPAC InChI

InChI=1S/C16H16N4O/c1-20(2)16(21)13-8-10(3-4-14(13)17)12-7-11-5-6-18-15(11)19-9-12/h3-9H,17H2,1-2H3,(H,18,19)

IUPAC InChI key

NYTIYMREXUPYRJ-UHFFFAOYSA-N
2YE

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-30

Last modified at

2021-12-31

Status

Released

Obsoleted

Not Assigned