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- ChemComp-S14: 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOR... -

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Basic information

EntryDatabase: PDB chemical components / ID: S14
NameName: 6-(4-{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-A]pyridin-4-ium

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Chemical information

Composition
Formula: C22H25FN6O2 / Number of atoms: 56 / Formula weight: 424.471 / Formal charge: 0
Others

2fjp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S14 / Model coordinates PDB-ID: 2FJP
History
Create componentJan 26, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04FC4CCN(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)N1CC[CH](F)C1)c2ccc(cc2)c3ccc4ncnn4c3
OpenEye OEToolkits 1.5.0CN(C)C(=O)C(c1ccc(cc1)c2ccc3ncnn3c2)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)c2ccc(cc2)c3ccc4ncnn4c3
OpenEye OEToolkits 1.5.0CN(C)C(=O)[C@@H](c1ccc(cc1)c2ccc3ncnn3c2)[C@@H](C(=O)N4CC[C@@H](C4)F)N

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InChI

InChI 1.03InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1

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InChIKey

InChI 1.03ZNHVIJAGMFQGMS-IHPCNDPISA-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-(4-[1,2,4]triazolo[1,5-a]pyridin-6-ylphenyl)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-6-yl)phenyl]butanamide

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PDB entries

Showing all 1 items

PDB-2fjp:
Human dipeptidyl peptidase IV/CD26 in complex with an inhibitor

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