Chemical Components in the PDB

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WYO : Summary

Code

WYO

One-letter code

X

Molecule name

(1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{S},2~{R})-2-[[3,4-bis(chloranyl)phenoxy]methyl]cyclohexane-1-carboxylic acid

Formula

C14 H16 Cl2 O3

Formal charge

0

Molecular weight

303.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1
SMILES CACTVS 3.385 OC(=O)[CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1OC[C@@H]2CCCC[C@@H]2C(=O)O)Cl)Cl

IUPAC InChI

InChI=1S/C14H16Cl2O3/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H,17,18)/t9-,11-/m0/s1

IUPAC InChI key

QHYRPWZFRRIKQC-ONGXEEELSA-N
WYO

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-23

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned