Chemical Components in the PDB

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KLX : Summary

Code

KLX

One-letter code

X

Molecule name

(1R,2S,4S)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid

Systematic names

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

Formula

C20 H21 Cl O4

Formal charge

0

Molecular weight

360.831 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)OCC1CC(Oc2ccccc2)CCC1C(=O)O
SMILES CACTVS 3.385 OC(=O)[CH]1CC[CH](C[CH]1COc2cccc(Cl)c2)Oc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OC2CCC(C(C2)COc3cccc(c3)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CC[C@@H](C[C@@H]1COc2cccc(Cl)c2)Oc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)O[C@H]2CC[C@H]([C@H](C2)COc3cccc(c3)Cl)C(=O)O

IUPAC InChI

InChI=1S/C20H21ClO4/c21-15-5-4-8-17(12-15)24-13-14-11-18(9-10-19(14)20(22)23)25-16-6-2-1-3-7-16/h1-8,12,14,18-19H,9-11,13H2,(H,22,23)/t14-,18+,19-/m1/s1

IUPAC InChI key

IIMAZIDTCFIPHU-MDASCCDHSA-N
KLX

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-05

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned