Chemical Components in the PDB

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A0R : Summary

Code

A0R

One-letter code

X

Molecule name

2',4'-dihydroxy-2-methoxychalcone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one

Formula

C16 H14 O4

Formal charge

0

Molecular weight

270.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1C=CC(=O)c2ccc(O)cc2O
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C=CC(=O)c2ccc(cc2O)O
Canonical SMILES CACTVS 3.385 COc1ccccc1\C=C\C(=O)c2ccc(O)cc2O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1/C=C/C(=O)c2ccc(cc2O)O

IUPAC InChI

InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+

IUPAC InChI key

ODLVGCCGMXGMGZ-RMKNXTFCSA-N
A0R

wwPDB Information

Atom count

34 (20 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

2019-06-07

Status

Released

Obsoleted

Not Assigned