Chemical Components in the PDB

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JQD : Summary

Code

JQD

One-letter code

X

Molecule name

(6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
OpenEye OEToolkits 2.0.6 (1~{R},10~{S})-5-methoxy-8-oxa-12,16-diazatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5-trien-13-one

Formula

C14 H16 N2 O3

Formal charge

0

Molecular weight

260.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O
SMILES CACTVS 3.385 COc1ccc2[CH]3[CH](COc2c1)CN4N3CCC4=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)OCC3C2N4CCC(=O)N4C3
Canonical SMILES CACTVS 3.385 COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)OC[C@@H]3[C@H]2N4CCC(=O)N4C3

IUPAC InChI

InChI=1S/C14H16N2O3/c1-18-10-2-3-11-12(6-10)19-8-9-7-16-13(17)4-5-15(16)14(9)11/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-,14-/m1/s1

IUPAC InChI key

RYDULTLYDAYDHF-YMTOWFKASA-N
JQD

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-12

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned