Chemical Components in the PDB

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W2V : Summary

Code

W2V

One-letter code

X

Molecule name

(3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{S},4~{S})-4-(3-methoxyphenyl)oxane-3-carboxylic acid

Formula

C13 H16 O4

Formal charge

0

Molecular weight

236.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(C1CCOCC1C(O)=O)cc(cc2)OC
SMILES CACTVS 3.385 COc1cccc(c1)[CH]2CCOC[CH]2C(O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)C2CCOCC2C(=O)O
Canonical SMILES CACTVS 3.385 COc1cccc(c1)[C@H]2CCOC[C@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)[C@H]2CCOC[C@H]2C(=O)O

IUPAC InChI

InChI=1S/C13H16O4/c1-16-10-4-2-3-9(7-10)11-5-6-17-8-12(11)13(14)15/h2-4,7,11-12H,5-6,8H2,1H3,(H,14,15)/t11-,12-/m1/s1

IUPAC InChI key

RGWPZWUASAWZRN-VXGBXAGGSA-N
W2V

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

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned