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- ChemComp-HBT: (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: HBT
NameName: (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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Chemical information

Composition
Formula: C17H17N3O4S / Number of atoms: 42 / Formula weight: 359.4 / Formal charge: 0
Others

3hmv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HMV
History
Create componentJun 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04[O-][N+](=O)c1ccccc1C(=O)Nc2sc3c(c2C(=O)N)CCC(C3)C
CACTVS 3.341C[CH]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O
OpenEye OEToolkits 1.5.0CC1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O
OpenEye OEToolkits 1.5.0C[C@H]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1

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InChI

InChI 1.03InChI=1S/C17H17N3O4S/c1-9-6-7-11-13(8-9)25-17(14(11)15(18)21)19-16(22)10-4-2-3-5-12(10)20(23)24/h2-5,9H,6-8H2,1H3,(H2,18,21)(H,19,22)/t9-/m0/s1

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InChIKey

InChI 1.03OBHKTNMETRQPKN-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.5.0(6S)-6-methyl-2-[(2-nitrophenyl)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3hmv:
Catalytic domain of human phosphodiesterase 4B2B in complex with a tetrahydrobenzothiophene inhibitor

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