Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KOH : Summary

Code

KOH

One-letter code

X

Molecule name

3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid

Formula

C12 H11 Cl N2 O3

Formal charge

0

Molecular weight

266.68 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2
SMILES OpenEye OEToolkits 2.0.5 c1cc(c(cc1c2[nH]ccn2)Cl)OCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(c(cc1c2[nH]ccn2)Cl)OCCC(=O)O

IUPAC InChI

InChI=1S/C12H11ClN2O3/c13-9-7-8(12-14-4-5-15-12)1-2-10(9)18-6-3-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)

IUPAC InChI key

JDFUCVHWLSVLIA-UHFFFAOYSA-N
KOH

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-09

Last modified at

2016-06-17

Status

Released

Obsoleted

Not Assigned