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- ChemComp-D3C: N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: D3C
NameName: N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide

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Chemical information

Composition
Formula: C19H20F6N4O / Number of atoms: 50 / Formula weight: 434.379 / Formal charge: 0
Others

4j3j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D3C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J3J
History
Create componentFeb 8, 2013
Initial releaseFeb 5, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01Fc1cc(c(F)cc1F)CC(N)CCNC(=O)N3Cc2ccc(n2CC3)C(F)(F)F
CACTVS 3.370N[CH](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.7.6c1cc(n2c1CN(CC2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.7.6c1cc(n2c1CN(CC2)C(=O)NCC[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H20F6N4O/c20-14-9-16(22)15(21)8-11(14)7-12(26)3-4-27-18(30)28-5-6-29-13(10-28)1-2-17(29)19(23,24)25/h1-2,8-9,12H,3-7,10,26H2,(H,27,30)/t12-/m0/s1

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InChIKey

InChI 1.03LULDEXNDCODGTE-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
OpenEye OEToolkits 1.7.6N-[(3R)-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4j3j:
Crystal Structure of DPP-IV with Compound C3

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