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- ChemComp-DC3: (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-triflu... -

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Basic information

EntryDatabase: PDB chemical components / ID: DC3
NameName: (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine

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Chemical information

Composition
Formula: C19H19F3N4 / Number of atoms: 45 / Formula weight: 360.376 / Formal charge: 0
Others

4dsz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DC3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DSZ
History
Create componentFeb 21, 2012
Initial releaseFeb 22, 2013
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)CCn2nnc(c2)c3cccc(c3)C
CACTVS 3.370Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc(F)c(F)cc3F)nn2
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2cn(nn2)CCC(Cc3cc(c(cc3F)F)F)N

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SMILES CANONICAL

CACTVS 3.370Cc1cccc(c1)c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3F)F)F)N

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InChI

InChI 1.03InChI=1S/C19H19F3N4/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20/h2-4,7,9-11,15H,5-6,8,23H2,1H3/t15-/m0/s1

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InChIKey

InChI 1.03BNUZDHPPDRXKCH-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
OpenEye OEToolkits 1.7.6(2R)-4-[4-(3-methylphenyl)-1,2,3-triazol-1-yl]-1-[2,4,5-tris(fluoranyl)phenyl]butan-2-amine

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PDB entries

Showing all 1 items

PDB-4dsz:
Crystal Structure of DPP-IV with Compound C2

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