Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5VK : Summary

Code

5VK

One-letter code

X

Molecule name

ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate

Formula

C17 H18 O4

Formal charge

0

Molecular weight

286.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
SMILES OpenEye OEToolkits 2.0.4 CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O
Canonical SMILES CACTVS 3.385 CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
Canonical SMILES OpenEye OEToolkits 2.0.4 CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O

IUPAC InChI

InChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3

IUPAC InChI key

NLRSDRXKCXNRRG-UHFFFAOYSA-N
5VK

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-09

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned