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- ChemComp-8VU: (R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-but... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VU
NameName: (R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one

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Chemical information

Composition
Formula: C19H26F3N3O3 / Number of atoms: 54 / Formula weight: 401.423 / Formal charge: 0
Others

5y7k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8VU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y7K
History
Create componentOct 10, 2017
Modify nameApr 13, 2018
Modify nameApr 19, 2018
Initial releaseMar 20, 2019
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 12.01C(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O
CACTVS 3.385CC(C)(C)OC[CH]1N(CCNC1=O)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F
OpenEye OEToolkits 2.0.6CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F
OpenEye OEToolkits 2.0.6CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N

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InChI

InChI 1.03InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1

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InChIKey

InChI 1.03LCDDAGSJHKEABN-MLGOLLRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one
OpenEye OEToolkits 2.0.6(3~{R})-4-[(3~{R})-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

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PDB entries

Showing all 1 items

PDB-5y7k:
Crystal structure of human DPP4 in complex with inhibitor1

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