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- ChemComp-361: (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 361
NameName: (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine

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Chemical information

Composition
Formula: C16H13F3N4 / Number of atoms: 36 / Formula weight: 318.296 / Formal charge: 0
Others

3hac

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 361 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HAC
History
Create componentMay 5, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Fc1cc(c(F)cc1F)C4Cc3nc2cnccc2n3CC4N
CACTVS 3.341N[CH]1Cn2c(C[CH]1c3cc(F)c(F)cc3F)nc4cnccc24
OpenEye OEToolkits 1.5.0c1cncc2c1n3c(n2)CC(C(C3)N)c4cc(c(cc4F)F)F

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SMILES CANONICAL

CACTVS 3.341N[C@H]1Cn2c(C[C@@H]1c3cc(F)c(F)cc3F)nc4cnccc24
OpenEye OEToolkits 1.5.0c1cncc2c1n3c(n2)C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F

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InChI

InChI 1.03InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1

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InChIKey

InChI 1.03SOSYXEPELJIJHZ-RNCFNFMXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine

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PDB entries

Showing all 1 items

PDB-3hac:
The structure of DPP-4 in complex with piperidine fused imidazopyridine 34

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