Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YZ9 : Summary

Code

YZ9

One-letter code

X

Molecule name

7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate
OpenEye OEToolkits 1.5.0 ethyl 7-hydroxy-2-oxo-chromene-3-carboxylate

Formula

C12 H10 O5

Formal charge

0

Molecular weight

234.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)C1=Cc2c(OC1=O)cc(O)cc2
SMILES CACTVS 3.341 CCOC(=O)C1=Cc2ccc(O)cc2OC1=O
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1=Cc2ccc(cc2OC1=O)O
Canonical SMILES CACTVS 3.341 CCOC(=O)C1=Cc2ccc(O)cc2OC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1=Cc2ccc(cc2OC1=O)O

IUPAC InChI

InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3

IUPAC InChI key

IETDBZQIWIJQJG-UHFFFAOYSA-N
YZ9

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned