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- ChemComp-RSB: (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RSB
NameName: (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Synonyms: (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

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Chemical information

Composition
Formula: C24H28N4O4S2 / Number of atoms: 62 / Formula weight: 500.634 / Formal charge: 0
Others

7apw

Type: non-polymer / PDB classification: HETAIN / Three letter code: RSB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7APW
History
Create componentOct 20, 2020
Modify synonymsMar 13, 2021
Initial releaseNov 10, 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

CACTVS 3.385COC[CH]1CN([CH](C)c2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 2.0.7CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5)COC

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SMILES CANONICAL

CACTVS 3.385COC[C@H]1CN([C@@H](C)c2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5)COC

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InChI

InChI 1.03InChI=1S/C24H28N4O4S2/c1-16(19-6-3-4-11-25-19)27-13-17(14-32-2)21-7-5-8-22(24(27)29)28(21)34(30,31)18-9-10-20-23(12-18)33-15-26-20/h3-4,6,9-12,15-17,21-22H,5,7-8,13-14H2,1-2H3/t16-,17+,21+,22-/m0/s1

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InChIKey

InChI 1.03KWBWMGZANKQLDI-DVRVPYBTSA-N

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PDB entries

Showing all 1 items

PDB-7apw:
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

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