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- ChemComp-W34: (3R,4S)-4-(3-methoxyphenyl)oxan-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: W34
NameName: (3R,4S)-4-(3-methoxyphenyl)oxan-3-amine

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Chemical information

Composition
Formula: C12H17NO2 / Number of atoms: 32 / Formula weight: 207.269 / Formal charge: 0
Others

5rrl
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W34 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RRL
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01C1(C(N)COCC1)c2cccc(c2)OC
CACTVS 3.385COc1cccc(c1)[CH]2CCOC[CH]2N
OpenEye OEToolkits 2.0.7COc1cccc(c1)C2CCOCC2N

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)[C@@H]2CCOC[C@@H]2N
OpenEye OEToolkits 2.0.7COc1cccc(c1)[C@@H]2CCOC[C@@H]2N

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InChI

InChI 1.03InChI=1S/C12H17NO2/c1-14-10-4-2-3-9(7-10)11-5-6-15-8-12(11)13/h2-4,7,11-12H,5-6,8,13H2,1H3/t11-,12-/m0/s1

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InChIKey

InChI 1.03RNGNQMRREZVUSH-RYUDHWBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4S)-4-(3-methoxyphenyl)oxan-3-amine
OpenEye OEToolkits 2.0.7(3~{R},4~{S})-4-(3-methoxyphenyl)oxan-3-amine

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PDB entries

Showing all 1 items

PDB-5s3z:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0140

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