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- ChemComp-9I0: (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9I0
NameName: (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxidanylidene-2-(phenylmethyl)butanoic acid
Synonyms: Mitiglinide

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Chemical information

Composition
Formula: C19H25NO3 / Number of atoms: 48 / Formula weight: 315.407 / Formal charge: 0
Others

7wit

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9I0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WIT
History
Create componentJan 14, 2022
Initial releaseNov 16, 2022
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385OC(=O)[CH](CC(=O)N1C[CH]2CCCC[CH]2C1)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CC(=O)N2CC3CCCCC3C2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](CC(=O)N1C[C@@H]2CCCC[C@@H]2C1)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1

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InChIKey

InChI 1.03WPGGHFDDFPHPOB-BBWFWOEESA-N

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PDB entries

Showing all 1 items

PDB-7wit:
Structure of SUR1 in complex with mitiglinide

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