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- ChemComp-W99: [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dim... -

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Basic information

EntryDatabase: PDB chemical components / ID: W99
NameName: [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

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Chemical information

Composition
Formula: C18H21N3O3S / Number of atoms: 46 / Formula weight: 359.443 / Formal charge: 0
Others

7dxf

Type: non-polymer / PDB classification: HETAIN / Three letter code: W99 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DXF
History
Create componentJan 25, 2021
Initial releaseFeb 2, 2022
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 3.385C[CH]1C[CH](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
OpenEye OEToolkits 2.0.7CC1CC(CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO4)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H](CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO4)C

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InChI

InChI 1.03InChI=1S/C18H21N3O3S/c1-11-5-12(2)8-21(7-11)17(22)14-9-25-18(20-14)19-13-3-4-15-16(6-13)24-10-23-15/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,19,20)/t11-,12+

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InChIKey

InChI 1.03UBMOUBBRNPNZPM-TXEJJXNPSA-N

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PDB entries

Showing all 1 items

PDB-7dxf:
Structure of BTDM-bound human TRPC6 nanodisc at 2.9 angstrom in high calcium state

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