Chemical Components in the PDB

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2O1 : Summary

Code

2O1

One-letter code

X

Molecule name

2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one
OpenEye OEToolkits 1.7.6 2,3-dihydro-1H-benzo[h][1,6]naphthyridin-4-one

Formula

C12 H10 N2 O

Formal charge

0

Molecular weight

198.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c2cnc1ccccc1c2NCC3
SMILES CACTVS 3.385 O=C1CCNc2c1cnc3ccccc23
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c3c(cn2)C(=O)CCN3
Canonical SMILES CACTVS 3.385 O=C1CCNc2c1cnc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c3c(cn2)C(=O)CCN3

IUPAC InChI

InChI=1S/C12H10N2O/c15-11-5-6-13-12-8-3-1-2-4-10(8)14-7-9(11)12/h1-4,7,13H,5-6H2

IUPAC InChI key

PTMYWDHBZAMKMN-UHFFFAOYSA-N
2O1

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-12

Last modified at

2013-12-20

Status

Released

Obsoleted

Not Assigned