Chemical Components in the PDB

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JVQ : Summary

Code

JVQ

One-letter code

X

Molecule name

14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one

Formula

C13 H16 N2 O3

Formal charge

0

Molecular weight

248.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1Cc2cc3OCOc3cc2NCCC1=O
SMILES OpenEye OEToolkits 2.0.7 CCN1Cc2cc3c(cc2NCCC1=O)OCO3
Canonical SMILES CACTVS 3.385 CCN1Cc2cc3OCOc3cc2NCCC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN1Cc2cc3c(cc2NCCC1=O)OCO3

IUPAC InChI

InChI=1S/C13H16N2O3/c1-2-15-7-9-5-11-12(18-8-17-11)6-10(9)14-4-3-13(15)16/h5-6,14H,2-4,7-8H2,1H3

IUPAC InChI key

LCKKANZPYFOBHG-UHFFFAOYSA-N
JVQ

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-04

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned