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- ChemComp-EWR: (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EWR
NameName: (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

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Chemical information

Composition
Formula: C25H29NO4S / Number of atoms: 60 / Formula weight: 439.567 / Formal charge: 0
Others

6lxc

Type: non-polymer / PDB classification: HETAIN / Three letter code: EWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LXC
History
Create componentFeb 13, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03MRWFZSLZNUJVQW-DEOSSOPVSA-N

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PDB entries

Showing all 3 items

PDB-6lxb:
X-ray structure of human PPARalpha ligand binding domain-saroglitazar co-crystals obtained by soaking

PDB-6lxc:
X-ray structure of human PPARalpha ligand binding domain-saroglitazar co-crystals obtained by delipidation and cross-seeding

PDB-7e0a:
X-ray structure of human PPARgamma ligand binding domain-saroglitazar co-crystals obtained by co-crystallization

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