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- ChemComp-2L9: (3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2L9
NameName: (3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid

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Chemical information

Composition
Formula: C12H14N2O3 / Number of atoms: 31 / Formula weight: 234.251 / Formal charge: 0
Others

4my6

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: 2L9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MY6
History
Create componentNov 25, 2013
Initial releaseOct 15, 2014
External linksUniChem / ChemSpider / 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)C2C=CC1C=CC3C(C(=O)N12)NCC3
CACTVS 3.385OC(=O)[CH]1C=C[CH]2C=C[CH]3CCN[CH]3C(=O)N12
OpenEye OEToolkits 1.7.6C1CNC2C1C=CC3C=CC(N3C2=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1C=C[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12
OpenEye OEToolkits 1.7.6C1CN[C@H]2[C@H]1C=C[C@H]3C=C[C@H](N3C2=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1

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InChIKey

InChI 1.03RHEQTEWEWCAEQP-XKNYDFJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
OpenEye OEToolkits 1.7.6(3aR,5aS,8S,10aS)-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydro-1H-dipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid

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