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- ChemComp-B2Q: (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: B2Q
NameName: (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine

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Chemical information

Composition
Formula: C19H30N2O2 / Number of atoms: 53 / Formula weight: 318.454 / Formal charge: 0
Others

3kwh
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KWH
History
Create componentDec 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352CCCC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1N
OpenEye OEToolkits 1.7.0CCCCC1CN2CCc3cc(c(cc3C2CC1N)OC)OC

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SMILES CANONICAL

CACTVS 3.352CCCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1N
OpenEye OEToolkits 1.7.0CCCC[C@@H]1C[N@@]2CCc3cc(c(cc3[C@H]2C[C@@H]1N)OC)OC

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InChI

InChI 1.03InChI=1S/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16+,17-/m1/s1

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InChIKey

InChI 1.03IYTDSNSLAQHLJL-HYVNUMGLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S,3R,5S,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

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PDB entries

Showing all 1 items

PDB-3oc0:
Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine

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