Chemical Components in the PDB

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582 : Summary

Code

582

One-letter code

X

Molecule name

5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-ethyl-3-methyl-1,5-dihydro-4H-pyrazolo[4,3-c]quinolin-4-one
OpenEye OEToolkits 1.5.0 5-ethyl-3-methyl-1H-pyrazolo[4,5-c]quinolin-4-one

Formula

C13 H13 N3 O

Formal charge

0

Molecular weight

227.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1c(cccc1)c3c2c(nn3)C)CC
SMILES CACTVS 3.341 CCN1C(=O)c2c(C)n[nH]c2c3ccccc13
SMILES OpenEye OEToolkits 1.5.0 CCN1c2ccccc2-c3c(c(n[nH]3)C)C1=O
Canonical SMILES CACTVS 3.341 CCN1C(=O)c2c(C)n[nH]c2c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN1c2ccccc2-c3c(c(n[nH]3)C)C1=O

IUPAC InChI

InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)

IUPAC InChI key

ASEHARDUZDZEKS-UHFFFAOYSA-N
582

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned