Chemical Components in the PDB

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XM5 : Summary

Code

XM5

One-letter code

X

Molecule name

6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
OpenEye OEToolkits 1.5.0 6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one

Formula

C12 H11 N O4

Formal charge

0

Molecular weight

233.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=C(OC)c3c(N1C)c2OCOc2cc3
SMILES CACTVS 3.341 COC1=CC(=O)N(C)c2c3OCOc3ccc12
SMILES OpenEye OEToolkits 1.5.0 CN1c2c(ccc3c2OCO3)C(=CC1=O)OC
Canonical SMILES CACTVS 3.341 COC1=CC(=O)N(C)c2c3OCOc3ccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c(ccc3c2OCO3)C(=CC1=O)OC

IUPAC InChI

InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

IUPAC InChI key

DPXXJCMMMXZVSW-UHFFFAOYSA-N
XM5

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned