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- ChemComp-7BV: (4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7BV
NameName: (4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C17H19N3O2S2 / Number of atoms: 43 / Formula weight: 361.482 / Formal charge: 0
Others

5gyz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7BV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GYZ
History
Create componentSep 30, 2016
Modify value orderJul 20, 2017
Initial releaseSep 27, 2017
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 3.385OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
OpenEye OEToolkits 2.0.6c1cc2c(cc1N3CCCCCC3)sc(n2)C4=NC(CS4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
OpenEye OEToolkits 2.0.6c1cc2c(cc1N3CCCCCC3)sc(n2)C4=N[C@H](CS4)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H19N3O2S2/c21-17(22)13-10-23-15(19-13)16-18-12-6-5-11(9-14(12)24-16)20-7-3-1-2-4-8-20/h5-6,9,13H,1-4,7-8,10H2,(H,21,22)/t13-/m1/s1

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InChIKey

InChI 1.03GRFYBXURSQOJAN-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4~{S})-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5gyz:
luciferase AMP/7-cy-L complex

PDB-5gz2:
luciferase complex with 7-cy-L

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