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- ChemComp-382: (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 382
NameName: (R)-2-(2-(1H-1,2,4-triazol-1-yl)benzyl)-N-(2,2-difluoro-2-(piperidin-2-yl)ethyl)oxazolo[4,5-C]pyridin-4-amine
Synonyms: N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE

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Chemical information

Composition
Formula: C22H23F2N7O / Number of atoms: 55 / Formula weight: 439.461 / Formal charge: 0
Others

1zgi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 382 / Model coordinates PDB-ID: 1ZGI
History
Create componentApr 28, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / 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 10.04FC(F)(C1NCCCC1)CNc3nccc2oc(nc23)Cc5ccccc5n4ncnc4
CACTVS 3.341FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[CH]5CCCCN5
OpenEye OEToolkits 1.5.0c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC(C4CCCCN4)(F)F)n5cncn5

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SMILES CANONICAL

CACTVS 3.341FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[C@H]5CCCCN5
OpenEye OEToolkits 1.5.0c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC([C@H]4CCCCN4)(F)F)n5cncn5

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InChI

InChI 1.03InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1

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InChIKey

InChI 1.03VYJOAYZRCNHDNG-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine
OpenEye OEToolkits 1.5.0N-[2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

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PDB entries

Showing all 1 items

PDB-1zgi:
thrombin in complex with an oxazolopyridine inhibitor 21

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