Chemical Components in the PDB

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FTJ : Summary

Code

FTJ

One-letter code

X

Molecule name

(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
OpenEye OEToolkits 2.0.6 (2~{R})-2-[4-(6-chloranylquinoxalin-2-yl)oxyphenoxy]propanoic acid

Formula

C17 H13 Cl N2 O4

Formal charge

0

Molecular weight

344.749 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)C(Oc3ccc(Oc2nc1c(cc(cc1)Cl)nc2)cc3)C
SMILES CACTVS 3.385 C[CH](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl

IUPAC InChI

InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1

IUPAC InChI key

ABOOPXYCKNFDNJ-SNVBAGLBSA-N
FTJ

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-17

Last modified at

2018-08-10

Status

Released

Obsoleted

Not Assigned