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- ChemComp-33V: (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 33V
NameName: (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid

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Chemical information

Composition
Formula: C13H23N3O3S2 / Number of atoms: 44 / Formula weight: 333.47 / Formal charge: 0
Others

4qhc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 33V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QHC
History
Create componentJun 13, 2014
Modify formulaNov 1, 2014
Initial releaseJul 22, 2015
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 12.01O=C(O)C1NCC(C(SC1)C2NN3C(C2)CCSC3)CO
CACTVS 3.385OC[CH]1CN[CH](CS[CH]1[CH]2C[CH]3CCSCN3N2)C(O)=O
OpenEye OEToolkits 1.7.6C1CSCN2C1CC(N2)C3C(CNC(CS3)C(=O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1CN[C@@H](CS[C@@H]1[C@H]2C[C@@H]3CCSCN3N2)C(O)=O
OpenEye OEToolkits 1.7.6C1CSCN2[C@@H]1C[C@@H](N2)[C@@H]3[C@H](CN[C@@H](CS3)C(=O)O)CO

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InChI

InChI 1.03InChI=1S/C13H23N3O3S2/c17-5-8-4-14-11(13(18)19)6-21-12(8)10-3-9-1-2-20-7-16(9)15-10/h8-12,14-15,17H,1-7H2,(H,18,19)/t8-,9+,10-,11+,12+/m1/s1

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InChIKey

InChI 1.03BYDOKGBTKWANQM-LVEVGFFFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
OpenEye OEToolkits 1.7.6(3R,6R,7S)-7-[(2R,3aR)-2,3,3a,4,5,7-hexahydro-1H-pyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4qhc:
Structure of M.Tuberculosis Betalactamase (Blac) with inhibitor having novel mechanism

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