Chemical Components in the PDB

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WEA : Summary

Code

WEA

One-letter code

X

Molecule name

(1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{S},2~{R})-2-(phenoxymethyl)cyclohexane-1-carboxylic acid

Formula

C14 H18 O3

Formal charge

0

Molecular weight

234.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CCCCC1COc1ccccc1
SMILES CACTVS 3.385 OC(=O)[CH]1CCCC[CH]1COc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCC2CCCCC2C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CCCC[C@H]1COc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OC[C@@H]2CCCC[C@@H]2C(=O)O

IUPAC InChI

InChI=1S/C14H18O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)/t11-,13-/m0/s1

IUPAC InChI key

HHDLMNMQVNXMOO-AAEUAGOBSA-N
WEA

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-12

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned