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- ChemComp-PF2: 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: PF2
NameName: 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine
Commentinhibitor*YM

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Chemical information

Composition
Formula: C17H24F2N6O / Number of atoms: 50 / Formula weight: 366.409 / Formal charge: 0
Others

3f8s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PF2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F8S
History
Create componentNov 19, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / 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 10.04FC4(F)CCN(C(=O)C3NCC(N2CCN(c1ncccn1)CC2)C3)C4
CACTVS 3.341FC1(F)CCN(C1)C(=O)[CH]2C[CH](CN2)N3CCN(CC3)c4ncccn4
OpenEye OEToolkits 1.5.0c1cnc(nc1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCC(C4)(F)F

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SMILES CANONICAL

CACTVS 3.341FC1(F)CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)c4ncccn4
OpenEye OEToolkits 1.5.0c1cnc(nc1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCC(C4)(F)F

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InChI

InChI 1.03InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1

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InChIKey

InChI 1.03QWEWGXUTRTXFRF-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine
OpenEye OEToolkits 1.5.0(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-3f8s:
Crystal structure of dipeptidyl peptidase IV in complex with inhibitor

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