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- ChemComp-QJA: 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]etha... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJA
NameName: 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one

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Chemical information

Composition
Formula: C11H13NOS2 / Number of atoms: 28 / Formula weight: 239.357 / Formal charge: 0
Others

6uvm

Type: non-polymer / PDB classification: HETAIN / Three letter code: QJA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UVM
History
Create componentNov 4, 2019
Initial releaseJan 1, 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 12.01CC(N1C=CSC(CC1)c2sccc2)=O
CACTVS 3.385CC(=O)N1CC[CH](SC=C1)c2sccc2
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(SC=C1)c2cccs2

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CC[C@H](SC=C1)c2sccc2
OpenEye OEToolkits 2.0.7CC(=O)N1CC[C@H](SC=C1)c2cccs2

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InChI

InChI 1.03InChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1

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InChIKey

InChI 1.03HQSICPPXMQFZST-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
OpenEye OEToolkits 2.0.71-[(7~{S})-7-thiophen-2-yl-6,7-dihydro-5~{H}-1,4-thiazepin-4-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6uvm:
Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor

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