Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0BG : Summary

Code

0BG

One-letter code

X

Molecule name

N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylazanyl-ethanamide

Formula

C17 H20 N6 O

Formal charge

0

Molecular weight

324.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21
SMILES CACTVS 3.385 CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.7 CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C17H20N6O/c1-23(17-14-7-8-19-16(14)21-12-22-17)10-9-18-15(24)11-20-13-5-3-2-4-6-13/h2-8,12,20H,9-11H2,1H3,(H,18,24)(H,19,21,22)

IUPAC InChI key

IALQDQHYKWZILI-UHFFFAOYSA-N
0BG

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-07

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned