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- ChemComp-6DG: (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6DG
NameName: (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine

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Chemical information

Composition
Formula: C19H19F2N5O / Number of atoms: 46 / Formula weight: 371.384 / Formal charge: 0
Others

5ism

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6DG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ISM
History
Create componentMar 17, 2016
Initial releaseMay 11, 2016
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 12.01c1c(F)c(cc(c1)F)C2OCC(CC2N)N3Cc5c(C3)c4n(cccn4)n5
CACTVS 3.385N[CH]1C[CH](CO[CH]1c2cc(F)ccc2F)N3Cc4nn5cccnc5c4C3
OpenEye OEToolkits 2.0.4c1cnc2c3c(nn2c1)CN(C3)C4CC(C(OC4)c5cc(ccc5F)F)N

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SMILES CANONICAL

CACTVS 3.385N[C@H]1C[C@H](CO[C@@H]1c2cc(F)ccc2F)N3Cc4nn5cccnc5c4C3
OpenEye OEToolkits 2.0.4c1cnc2c3c(nn2c1)CN(C3)[C@@H]4C[C@@H]([C@H](OC4)c5cc(ccc5F)F)N

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InChI

InChI 1.03InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1

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InChIKey

InChI 1.03CEOQJSZJQDMDFU-PZPSRYQVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine
OpenEye OEToolkits 2.0.4(2~{R},3~{S},5~{R})-2-[2,5-bis(fluoranyl)phenyl]-5-(7,9-dihydropyrrolo[2,3]pyrazolo[2,4-~{a}]pyrimidin-8-yl)oxan-3-amine

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PDB entries

Showing all 1 items

PDB-5ism:
Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor

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