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- ChemComp-9EL: (2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9EL
NameName: (2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile

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Chemical information

Composition
Formula: C21H15F3N2O2 / Number of atoms: 43 / Formula weight: 384.351 / Formal charge: 0
Others

5zid

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9EL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZID
History
Create componentMar 28, 2018
Initial releaseMar 20, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c4(F)c(C3Oc2c(c1cc(OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F
CACTVS 3.385COc1cc2c(ccc3O[CH]([CH](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N
OpenEye OEToolkits 2.0.6COc1cc2c(ccc3c2CC(C(O3)c4cc(c(cc4F)F)F)N)cc1C#N

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SMILES CANONICAL

CACTVS 3.385COc1cc2c(ccc3O[C@@H]([C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N
OpenEye OEToolkits 2.0.6COc1cc2c(ccc3c2C[C@@H]([C@H](O3)c4cc(c(cc4F)F)F)N)cc1C#N

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InChI

InChI 1.03InChI=1S/C21H15F3N2O2/c1-27-20-7-12-10(4-11(20)9-25)2-3-19-13(12)6-18(26)21(28-19)14-5-16(23)17(24)8-15(14)22/h2-5,7-8,18,21H,6,26H2,1H3/t18-,21+/m0/s1

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InChIKey

InChI 1.03OGGAKUIGELBYAA-GHTZIAJQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
OpenEye OEToolkits 2.0.6(2~{S},3~{R})-2-azanyl-9-methoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromene-8-carbonitrile

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PDB entries

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PDB-5zid:
Crystal Structure of human DPP-IV in complex with HL2

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