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- ChemComp-524: (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-O... -

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Basic information

EntryDatabase: PDB chemical components / ID: 524
NameName: (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-A]pyridin-5-ylcycloh
Synonyms: 5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIA

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Chemical information

Composition
Formula: C22H31FN6O2 / Number of atoms: 62 / Formula weight: 430.519 / Formal charge: 0
Others

2qt9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 524 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QT9
History
Create componentSep 5, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04FC4CCN(C(=O)C(N)C(C(=O)N(C)C)C3CCC(c1cccc2ncnn12)CC3)C4
CACTVS 3.341CN(C)C(=O)[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)c3cccc4ncnn34
OpenEye OEToolkits 1.5.0CN(C)C(=O)C(C1CCC(CC1)c2cccc3n2ncn3)C(C(=O)N4CCC(C4)F)N

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SMILES CANONICAL

CACTVS 3.341CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@H]2CC[C@@H](CC2)c3cccc4ncnn34
OpenEye OEToolkits 1.5.0CN(C)C(=O)[C@@H](C1CCC(CC1)c2cccc3n2ncn3)[C@@H](C(=O)N4CC[C@@H](C4)F)N

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InChI

InChI 1.03InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1

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InChIKey

InChI 1.03ZPWDKZWKUOYOHA-UKSSEWCLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2qt9:
Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor

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