Chemical Components in the PDB

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EMF : Summary

Code

EMF

One-letter code

X

Molecule name

ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropanecarboxylate

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropanecarboxylate
OpenEye OEToolkits 1.5.0 ethyl (1S,2S)-2-(4-hydroxy-3-methoxy-phenyl)cyclopropane-1-carboxylate

Formula

C13 H16 O4

Formal charge

0

Molecular weight

236.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)C2CC2c1ccc(O)c(OC)c1
SMILES CACTVS 3.341 CCOC(=O)[CH]1C[CH]1c2ccc(O)c(OC)c2
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C1CC1c2ccc(c(c2)OC)O
Canonical SMILES CACTVS 3.341 CCOC(=O)[C@H]1C[C@@H]1c2ccc(O)c(OC)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)[C@H]1C[C@@H]1c2ccc(c(c2)OC)O

IUPAC InChI

InChI=1S/C13H16O4/c1-3-17-13(15)10-7-9(10)8-4-5-11(14)12(6-8)16-2/h4-6,9-10,14H,3,7H2,1-2H3/t9-,10+/m1/s1

IUPAC InChI key

QZLUEKVALMNAEZ-ZJUUUORDSA-N
EMF

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned