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- ChemComp-474: (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 474
NameName: (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-ylcyclohexyl)butanamide
Synonyms: 6-(4-{(1S,2S)-2-AMMONIO-3-(3,3-DIFLUOROPYRROLIDIN-1-YL)-1-[(DIMETHYLAMINO)CARBONYL] -3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM

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Chemical information

Composition
Formula: C22H30F2N6O2 / Number of atoms: 62 / Formula weight: 448.509 / Formal charge: 0
Others

2qtb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 474 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QTB
History
Create componentSep 5, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / DrugBank / 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)C(N)C(C(=O)N(C)C)C3CCC(c1ccc2ncnn2c1)CC3)C4
CACTVS 3.341CN(C)C(=O)[CH]([CH](N)C(=O)N1CCC(F)(F)C1)[CH]2CC[CH](CC2)c3ccc4ncnn4c3
OpenEye OEToolkits 1.5.0CN(C)C(=O)C(C1CCC(CC1)c2ccc3ncnn3c2)C(C(=O)N4CCC(C4)(F)F)N

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SMILES CANONICAL

CACTVS 3.341CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CCC(F)(F)C1)[C@H]2CC[C@@H](CC2)c3ccc4ncnn4c3
OpenEye OEToolkits 1.5.0CN(C)C(=O)[C@@H](C1CCC(CC1)c2ccc3ncnn3c2)[C@@H](C(=O)N4CCC(C4)(F)F)N

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InChI

InChI 1.03InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1

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InChIKey

InChI 1.03JNAZOMVWUGPITI-LNMJFAINSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-6-ylcyclohexyl)butanamide
OpenEye OEToolkits 1.5.0(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[5,1-f]pyridin-6-yl)cyclohexyl]butanamide

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PDB entries

Showing all 1 items

PDB-2qtb:
Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor

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