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- ChemComp-PZF: (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIF... -

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Basic information

EntryDatabase: PDB chemical components / ID: PZF
NameName: (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

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Chemical information

Composition
Formula: C20H18F3N5O / Number of atoms: 47 / Formula weight: 401.385 / Formal charge: 0
Others

2qjr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QJR
History
Create componentJul 26, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04Fc1cc(c(F)cc1F)C4CN(c3ncnc(c2ccc(OC)nc2)c3)CC4N
CACTVS 3.341COc1ccc(cn1)c2cc(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0COc1ccc(cn1)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cn1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0COc1ccc(cn1)c2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F

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InChI

InChI 1.03InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1

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InChIKey

InChI 1.03IFKWHPAWYJARQJ-DYVFJYSZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
OpenEye OEToolkits 1.5.0(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

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PDB entries

Showing all 1 items

PDB-2qjr:
dipepdyl peptidase IV in complex with inhibitor PZF

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