Chemical Components in the PDB

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EWR : Summary

Code

EWR

One-letter code

X

Molecule name

(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

Formula

C25 H29 N O4 S

Formal charge

0

Molecular weight

439.567 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCOC(Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)SC)C)C(=O)O
Canonical SMILES CACTVS 3.385 CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCO[C@@H](Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)SC)C)C(=O)O

IUPAC InChI

InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1

IUPAC InChI key

MRWFZSLZNUJVQW-DEOSSOPVSA-N
EWR

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-13

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned