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- ChemComp-AXA: (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXA
NameName: (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

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Chemical information

Composition
Formula: C22H21N5O5S / Number of atoms: 54 / Formula weight: 467.498 / Formal charge: 0
Others

3dng

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DNG
History
Create componentJul 6, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C1Nc2c(OC1)ccc(c2)CNC(=O)C3=Nc4sc5c(c4C(=O)N3)C(CC(=O)N)CCC5
CACTVS 3.341NC(=O)C[CH]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4
OpenEye OEToolkits 1.5.0c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CCCC5CC(=O)N)C(=O)N3)NC(=O)CO2

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SMILES CANONICAL

CACTVS 3.341NC(=O)C[C@@H]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4
OpenEye OEToolkits 1.5.0c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CCC[C@H]5CC(=O)N)C(=O)N3)NC(=O)CO2

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InChI

InChI 1.03InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1

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InChIKey

InChI 1.03ITADELAVAWJACR-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide
OpenEye OEToolkits 1.5.0(5S)-5-(2-amino-2-oxo-ethyl)-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3dng:
Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor

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