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- ChemComp-RX7: 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: RX7
NameName: 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol

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Chemical information

Composition
Formula: C10H17NOS / Number of atoms: 30 / Formula weight: 199.313 / Formal charge: 0
Others

5r5z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R5Z
History
Create componentFeb 28, 2020
Initial releaseOct 28, 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

ACDLabs 12.01c1(c(C)ccs1)CNC(C)(C)CO
CACTVS 3.385Cc1ccsc1CNC(C)(C)CO
OpenEye OEToolkits 2.0.6Cc1ccsc1CNC(C)(C)CO

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SMILES CANONICAL

CACTVS 3.385Cc1ccsc1CNC(C)(C)CO
OpenEye OEToolkits 2.0.6Cc1ccsc1CNC(C)(C)CO

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InChI

InChI 1.03InChI=1S/C10H17NOS/c1-8-4-5-13-9(8)6-11-10(2,3)7-12/h4-5,11-12H,6-7H2,1-3H3

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InChIKey

InChI 1.03IFQLAGXBYFTXBB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol
OpenEye OEToolkits 2.0.62-methyl-2-[(3-methylthiophen-2-yl)methylamino]propan-1-ol

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PDB entries

Showing all 3 items

PDB-5r5z:
PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z2856434821

PDB-5rxb:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434821

PDB-7gpc:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57328552

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