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- ChemComp-2VH: (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2VH
NameName: (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine

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Chemical information

Composition
Formula: C17H19F3N4O3S / Number of atoms: 47 / Formula weight: 416.418 / Formal charge: 0
Others

4pnz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PNZ
History
Create componentFeb 24, 2014
Initial releaseApr 9, 2014
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=S(=O)(n1nc2c(c1)CN(C2)C3CC(N)C(OC3)c4cc(F)c(F)cc4F)C
CACTVS 3.385C[S](=O)(=O)n1cc2CN(Cc2n1)[CH]3CO[CH]([CH](N)C3)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.7.6CS(=O)(=O)n1cc2c(n1)CN(C2)C3CC(C(OC3)c4cc(c(cc4F)F)F)N

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)n1cc2CN(Cc2n1)[C@H]3CO[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.7.6CS(=O)(=O)n1cc2c(n1)CN(C2)[C@@H]3C[C@@H]([C@H](OC3)c4cc(c(cc4F)F)F)N

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InChI

InChI 1.03InChI=1S/C17H19F3N4O3S/c1-28(25,26)24-6-9-5-23(7-16(9)22-24)10-2-15(21)17(27-8-10)11-3-13(19)14(20)4-12(11)18/h3-4,6,10,15,17H,2,5,7-8,21H2,1H3/t10-,15+,17-/m1/s1

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InChIKey

InChI 1.03MHALHPKVYBFTTL-TYFHEEPYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine
OpenEye OEToolkits 1.7.6(2R,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-[2,4,5-tris(fluoranyl)phenyl]oxan-3-amine

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PDB entries

Showing all 1 items

PDB-4pnz:
Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102)

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