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- ChemComp-LXM: [(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: LXM
NameName: [(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone

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Chemical information

Composition
Formula: C18H17NO3 / Number of atoms: 39 / Formula weight: 295.332 / Formal charge: 0
Others

5qq7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QQ7
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 3.385OC[CH]1CN([CH]2[CH]1Oc3ccccc23)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)N2CC(C3C2c4ccccc4O3)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1CN([C@@H]2[C@H]1Oc3ccccc23)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)N2C[C@H]([C@H]3[C@@H]2c4ccccc4O3)CO

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InChI

InChI 1.03InChI=1S/C18H17NO3/c20-11-13-10-19(18(21)12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)22-17(13)16/h1-9,13,16-17,20H,10-11H2/t13-,16-,17-/m0/s1

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InChIKey

InChI 1.03VKQHNAPJGDBELB-JQFCIGGWSA-N

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PDB entries

Showing all 1 items

PDB-5qq7:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000562a

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