Chemical Components in the PDB

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OXI : Summary

Code

OXI

One-letter code

X

Molecule name

OXOLINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
OpenEye OEToolkits 1.5.0 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

Formula

C13 H11 N O5

Formal charge

0

Molecular weight

261.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3c(N(C=C1C(=O)O)CC)cc2OCOc2c3
SMILES CACTVS 3.341 CCN1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12
SMILES OpenEye OEToolkits 1.5.0 CCN1C=C(C(=O)c2c1cc3c(c2)OCO3)C(=O)O
Canonical SMILES CACTVS 3.341 CCN1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN1C=C(C(=O)c2c1cc3c(c2)OCO3)C(=O)O

IUPAC InChI

InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)

IUPAC InChI key

KYGZCKSPAKDVKC-UHFFFAOYSA-N
OXI

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned