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- ChemComp-L17: L17 -

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Basic information

EntryDatabase: PDB chemical components / ID: L17
NameName: L17
Synonyms: 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE

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Chemical information

Composition
Formula: C22H20Cl2F2N4O3 / Number of atoms: 53 / Formula weight: 497.322 / Formal charge: 0
Others

1z71

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L17 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1Z71
History
Create componentApr 4, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 10.04Clc1cccc(c1)C(NC(=O)Cc3[n+]([O-])c(NCC(F)(F)c2[n+]([O-])cccc2)ccc3Cl)C
CACTVS 3.341C[CH](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CC(c1cccc(c1)Cl)NC(=O)Cc2c(ccc([n+]2[O-])NCC(c3cccc[n+]3[O-])(F)F)Cl

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SMILES CANONICAL

CACTVS 3.341C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c3cccc(Cl)c3
OpenEye OEToolkits 1.5.0C[C@H](c1cccc(c1)Cl)NC(=O)Cc2c(ccc([n+]2[O-])NCC(c3cccc[n+]3[O-])(F)F)Cl

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InChI

InChI 1.03InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,27H,12-13H2,1H3,(H,28,31)/t14-/m1/s1

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InChIKey

InChI 1.03ISTCYDGUBPNUDF-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(3-chloro-6-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-1-oxidopyridin-2-yl)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
OpenEye OEToolkits 1.5.02-[3-chloro-6-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-1-oxido-pyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-1z71:
thrombin and P2 pyridine N-oxide inhibitor complex structure

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