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- ChemComp-LXJ: (3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexa... -

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Basic information

EntryDatabase: PDB chemical components / ID: LXJ
NameName: (3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one

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Chemical information

Composition
Formula: C15H16N2O2 / Number of atoms: 35 / Formula weight: 256.3 / Formal charge: 0
Others

5qq6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LXJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QQ6
History
Create componentMar 15, 2019
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / 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 3.385O=C1NC[CH]2C=CN(CC[CH]12)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)N2CCC3C(CNC3=O)C=C2

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SMILES CANONICAL

CACTVS 3.385O=C1NC[C@H]2C=CN(CC[C@H]12)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)N2CC[C@H]3[C@@H](CNC3=O)C=C2

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InChI

InChI 1.03InChI=1S/C15H16N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-6,8,12-13H,7,9-10H2,(H,16,18)/t12-,13+/m1/s1

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InChIKey

InChI 1.03KCUQXPDGHOUBAD-OLZOCXBDSA-N

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PDB entries

Showing all 1 items

PDB-5qq6:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000530a

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