Chemical Components in the PDB

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DRF : Summary

Code

DRF

One-letter code

X

Molecule name

(2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID

Synonyms

RAGAGLITAZAR

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

Formula

C25 H25 N O5

Formal charge

0

Molecular weight

419.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(OCC)Cc4ccc(OCCN1c3c(Oc2c1cccc2)cccc3)cc4
SMILES CACTVS 3.341 CCO[CH](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCOC(Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2cccc4)C(=O)O
Canonical SMILES CACTVS 3.341 CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCO[C@@H](Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2cccc4)C(=O)O

IUPAC InChI

InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

IUPAC InChI key

WMUIIGVAWPWQAW-DEOSSOPVSA-N
DRF

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-25

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned