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- ChemComp-S64: (3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hex... -

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Basic information

EntryDatabase: PDB chemical components / ID: S64
NameName: (3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine

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Chemical information

Composition
Formula: C14H17NOS / Number of atoms: 34 / Formula weight: 247.356 / Formal charge: 0
Others

5rap

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RAP
History
Create componentMar 4, 2020
Modify model coordinates codeMar 6, 2020
Initial releaseApr 22, 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 3.385COc1ccc(cc1)C2=NCC[CH]3SCC[CH]23
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2=NCCC3C2CCS3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C2=NCC[C@H]3SCC[C@H]23
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3

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InChI

InChI 1.03InChI=1S/C14H17NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1

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InChIKey

InChI 1.03UUZJLPGKBGVKQC-QWHCGFSZSA-N

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PDB entries

Showing all 1 items

PDB-5rap:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM000707a

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