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- ChemComp-170: (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 170
NameName: (2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide

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Chemical information

Composition
Formula: C21H17Cl2F2N9O3 / Number of atoms: 54 / Formula weight: 552.321 / Formal charge: 0
Others

1sl3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 170 / Model coordinates PDB-ID: 1SL3
History
Create componentMar 19, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(C2=O)CC(=O)NCc3cc(Cl)ccc3n4nnnc4
CACTVS 3.341[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)ccc3n4cnnn4)C2=O
OpenEye OEToolkits 1.5.0c1cc[n+](c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)Cl)(F)F)[O-]

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SMILES CANONICAL

CACTVS 3.341[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)ccc3n4cnnn4)C2=O
OpenEye OEToolkits 1.5.0c1cc[n+](c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)Cl)(F)F)[O-]

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InChI

InChI 1.03InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)

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InChIKey

InChI 1.03QOKFRQVFMZFNBC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide
OpenEye OEToolkits 1.5.02-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-N-[[5-chloro-2-(1,2,3,4-tetrazol-1-yl)phenyl]methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-1sl3:
crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor

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