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- ChemComp-677: (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 677
NameName: (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine

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Chemical information

Composition
Formula: C18H16F3N3O2S / Number of atoms: 43 / Formula weight: 395.399 / Formal charge: 0
Others

3hab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 677 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HAB
History
Create componentMay 5, 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

ACDLabs 10.04O=S(=O)(c2cc1nc4n(c1cc2)CC(N)C(c3cc(F)c(F)cc3F)C4)C
CACTVS 3.341C[S](=O)(=O)c1ccc2n3C[CH](N)[CH](Cc3nc2c1)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc2c(c1)nc3n2CC(C(C3)c4cc(c(cc4F)F)F)N

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1ccc2n3C[C@H](N)[C@H](Cc3nc2c1)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc2c(c1)nc3n2C[C@@H]([C@H](C3)c4cc(c(cc4F)F)F)N

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InChI

InChI 1.03InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1

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InChIKey

InChI 1.03HJJAYSSCWGUPKO-ABAIWWIYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
OpenEye OEToolkits 1.5.0(2R,3R)-7-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,6-a]benzimidazol-2-amine

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PDB entries

Showing all 1 items

PDB-3hab:
The structure of DPP4 in complex with piperidine fused benzimidazole 25

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