Chemical Components in the PDB

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O0D : Summary

Code

O0D

One-letter code

X

Molecule name

(2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid
OpenEye OEToolkits 2.0.7 (2~{R})-2-[4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenoxy]propanoic acid

Formula

C14 H11 Cl2 N O4

Formal charge

0

Molecular weight

328.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2c(Oc1ccc(cc1)OC(C)C(O)=O)ncc(c2)Cl
SMILES CACTVS 3.385 C[CH](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl

IUPAC InChI

InChI=1S/C14H11Cl2NO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1

IUPAC InChI key

SVGBNTOHFITEDI-MRVPVSSYSA-N
O0D

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-03

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned