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- ChemComp-5EL: 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5EL
NameName: 4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)-N-(pyridin-4-ylmethyl)benzamide

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Chemical information

Composition
Formula: C28H27N3O3 / Number of atoms: 61 / Formula weight: 453.532 / Formal charge: 0
Others

2yig

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5EL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YIG
History
Create componentMay 13, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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=C(NCc1ccncc1)c5ccc(Oc4ccc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5
CACTVS 3.370O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3
OpenEye OEToolkits 1.7.2c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5

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SMILES CANONICAL

CACTVS 3.370O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3
OpenEye OEToolkits 1.7.2c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5

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InChI

InChI 1.03InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1

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InChIKey

InChI 1.03FEOIBPWKGPFSTB-NDEPHWFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)-N-(pyridin-4-ylmethyl)benzamide
OpenEye OEToolkits 1.7.24-[4-[2-[(3S)-3-oxidanyl-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(pyridin-4-ylmethyl)benzamide

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PDB entries

Showing all 1 items

PDB-2yig:
MMP13 in complex with a novel selective non zinc binding inhibitor

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