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- ChemComp-2L6: (3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2L6
NameName: (3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid

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Chemical information

Composition
Formula: C12H16N2O3 / Number of atoms: 33 / Formula weight: 236.267 / Formal charge: 0
Others

4my6

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: 2L6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MY6
History
Create componentNov 25, 2013
Initial releaseOct 15, 2014
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01O=C(O)C3N2C(=O)C1(NCCC1)C=CC2CC3
CACTVS 3.385OC(=O)[CH]1CC[CH]2C=C[C]3(CCCN3)C(=O)N12
OpenEye OEToolkits 1.7.6C1CC2(C=CC3CCC(N3C2=O)C(=O)O)NC1

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CC[C@H]2C=C[C@]3(CCCN3)C(=O)N12
OpenEye OEToolkits 1.7.6C1C[C@]2(C=C[C@@H]3CC[C@H](N3C2=O)C(=O)O)NC1

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InChI

InChI 1.03InChI=1S/C12H16N2O3/c15-10(16)9-3-2-8-4-6-12(5-1-7-13-12)11(17)14(8)9/h4,6,8-9,13H,1-3,5,7H2,(H,15,16)/t8-,9-,12+/m0/s1

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InChIKey

InChI 1.03QEPMVDCUCPLSKH-HOTUBEGUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid
OpenEye OEToolkits 1.7.6(3S,6R,8aS)-5-oxidanylidenespiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-carboxylic acid

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