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- ChemComp-23Q: (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 23Q
NameName: (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-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: C22H27FN2O2 / Number of atoms: 54 / Formula weight: 370.46 / Formal charge: 0
Others

3kwj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 23Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KWJ
History
Create componentDec 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 3.352COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)c4cccc(CF)c4
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)C3CC(C(CN3CC2)c4cccc(c4)CF)N

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SMILES CANONICAL

CACTVS 3.352COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)c4cccc(CF)c4
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H](C[N@]3CC2)c4cccc(c4)CF)N

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InChI

InChI 1.03InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19+,20+/m1/s1

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InChIKey

InChI 1.03OQMKJZHTWPQABR-AABGKKOBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S,3S,5R,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-amine

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PDB entries

Showing all 1 items

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

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