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- ChemComp-P43: 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: P43
NameName: 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine

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Chemical information

Composition
Formula: C25H23FN2O2 / Number of atoms: 53 / Formula weight: 402.461 / Formal charge: 0
Others

4a6l

Type: non-polymer / PDB classification: HETAIN / Three letter code: P43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A6L
History
Create componentNov 4, 2011
Modify value orderDec 5, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(c2oc(C#Cc1ccccc1F)cc2)N4CCC(c3cccc(c3)CN)CC4
CACTVS 3.385NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F

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SMILES CANONICAL

CACTVS 3.385NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F

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InChI

InChI 1.03InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2

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InChIKey

InChI 1.03FTLQSQQQFMZPKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[3-(aminomethyl)phenyl]piperidin-1-yl}{5-[(2-fluorophenyl)ethynyl]furan-2-yl}methanone
OpenEye OEToolkits 1.9.2[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-4a6l:
beta-tryptase inhibitor

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