Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FZJ : Summary

Code

FZJ

One-letter code

X

Molecule name

3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
OpenEye OEToolkits 2.0.6 3,3-dimethyl-6-(pyrimidin-4-ylamino)-2~{H}-imidazo[1,5-a]pyridine-1,5-dione

Formula

C13 H13 N5 O2

Formal charge

0

Molecular weight

271.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C
SMILES CACTVS 3.385 CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
SMILES OpenEye OEToolkits 2.0.6 CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C
Canonical SMILES CACTVS 3.385 CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C

IUPAC InChI

InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16)

IUPAC InChI key

YUDKTFUCCPOVGR-UHFFFAOYSA-N
FZJ

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-30

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned