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- ChemComp-39U: 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]az... -

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Basic information

EntryDatabase: PDB chemical components / ID: 39U
NameName: 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one

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Chemical information

Composition
Formula: C9H13N3OS / Number of atoms: 27 / Formula weight: 211.284 / Formal charge: 0
Others

4tz8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 39U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TZ8
History
Create componentJul 11, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 29, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / 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 12.01O=C1NCC(Cc2nc(sc12)N)(C)C
CACTVS 3.385CC1(C)CNC(=O)c2sc(N)nc2C1
OpenEye OEToolkits 1.9.2CC1(Cc2c(sc(n2)N)C(=O)NC1)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CNC(=O)c2sc(N)nc2C1
OpenEye OEToolkits 1.9.2CC1(Cc2c(sc(n2)N)C(=O)NC1)C

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InChI

InChI 1.03InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)

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InChIKey

InChI 1.03KRPZAWRISMXVDQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
OpenEye OEToolkits 1.9.22-azanyl-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

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PDB entries

Showing all 1 items

PDB-4tz8:
Structure of human ATAD2 bromodomain bound to fragment inhibitor

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