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- ChemComp-3W5: N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3W5
NameName: N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide

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Chemical information

Composition
Formula: C27H30N2O5S / Number of atoms: 65 / Formula weight: 494.603 / Formal charge: 0
Others

4a7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3W5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A7B
History
Create componentNov 11, 2011
Modify descriptorSep 5, 2014
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 12.01O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5
CACTVS 3.385O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5CCC[S](=O)(=O)C5)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5

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SMILES CANONICAL

CACTVS 3.385O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@H]5CCC[S](=O)(=O)C5)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@H]5CCCS(=O)(=O)C5

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InChI

InChI 1.03InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27-/m0/s1

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InChIKey

InChI 1.03IOEYWFCDGXVEFG-HOFKKMOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide
OpenEye OEToolkits 1.9.2N-[(3S)-1,1-bis(oxidanylidene)thian-3-yl]-4-[4-[2-[(3S)-3-oxidanyl-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide

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PDB entries

Showing all 1 items

PDB-4a7b:
MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR CMPD22

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