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- ChemComp-W44: (2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5... -

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Basic information

EntryDatabase: PDB chemical components / ID: W44
NameName: (2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol

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Chemical information

Composition
Formula: C15H18N2O / Number of atoms: 36 / Formula weight: 242.316 / Formal charge: 0
Others

5rs6
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W44 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RS6
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
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

ACDLabs 12.01N3C4Cc2c1c(cccc1)n(c2C(C(C3)O)C4)C
CACTVS 3.385Cn1c2ccccc2c3C[CH]4C[CH]([CH](O)CN4)c13
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c3c1C4CC(C3)NCC4O

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SMILES CANONICAL

CACTVS 3.385Cn1c2ccccc2c3C[C@@H]4C[C@@H]([C@@H](O)CN4)c13
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c3c1[C@H]4C[C@@H](C3)NC[C@@H]4O

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InChI

InChI 1.03InChI=1S/C15H18N2O/c1-17-13-5-3-2-4-10(13)11-6-9-7-12(15(11)17)14(18)8-16-9/h2-5,9,12,14,16,18H,6-8H2,1H3/t9-,12+,14+/m1/s1

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InChIKey

InChI 1.03QCWXHFWRNWEAIH-LQJRIPTKSA-N

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PDB entries

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PDB-5s4k:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with FMOOA000509a

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