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- ChemComp-342: (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 342
NameName: (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine

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Chemical information

Composition
Formula: C22H23N3O3 / Number of atoms: 51 / Formula weight: 377.436 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 342 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 7, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04O1c2ccc(cc2OC1)CN5CCCC(Oc4ccc(n3ccnc3)cc4)C5
CACTVS 3.341C1C[CH](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5
OpenEye OEToolkits 1.5.0c1cc(ccc1n2ccnc2)OC3CCCN(C3)Cc4ccc5c(c4)OCO5

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SMILES CANONICAL

CACTVS 3.341C1C[C@@H](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5
OpenEye OEToolkits 1.5.0c1cc(ccc1n2ccnc2)O[C@H]3CCC[N@@](C3)Cc4ccc5c(c4)OCO5

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InChI

InChI 1.03InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1

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InChIKey

InChI 1.03HHOPJGKEAIIIDF-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine
OpenEye OEToolkits 1.5.0(1R,3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)piperidine

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PDB entries

Showing all 1 items

PDB-2ort:
Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 1-Benzo[1,3]dioxol-5-ylmethyl-3S-(4-imidazol-1-yl-phenoxy)-piperidine Complex

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