Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BDI : Summary

Code

BDI

One-letter code

X

Molecule name

2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
OpenEye OEToolkits 1.5.0 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione

Formula

C9 H12 N4 O2

Formal charge

0

Molecular weight

208.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1nc(nc1C(=O)NN2)CCCC
SMILES CACTVS 3.341 CCCCc1[nH]c2C(=O)NNC(=O)c2n1
SMILES OpenEye OEToolkits 1.5.0 CCCCc1[nH]c2c(n1)C(=O)NNC2=O
Canonical SMILES CACTVS 3.341 CCCCc1[nH]c2C(=O)NNC(=O)c2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCc1[nH]c2c(n1)C(=O)NNC2=O

IUPAC InChI

InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)

IUPAC InChI key

DQHJYYALMHIEAH-UHFFFAOYSA-N
BDI

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned