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- ChemComp-D46: N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: D46
NameName: N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C20H19ClN4O2S2 / Number of atoms: 48 / Formula weight: 446.973 / Formal charge: 0
Others

3tk6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TK6
History
Create componentSep 28, 2011
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Clc1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)CN(CC4)C
CACTVS 3.370CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
OpenEye OEToolkits 1.7.2CN1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1

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SMILES CANONICAL

CACTVS 3.370CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
OpenEye OEToolkits 1.7.2C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1

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InChI

InChI 1.03InChI=1S/C20H19ClN4O2S2/c1-25-9-8-14-16(11-25)29-20(24-14)19(27)23-13-5-3-2-4-12(13)10-22-18(26)15-6-7-17(21)28-15/h2-7H,8-11H2,1H3,(H,22,26)(H,23,27)

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InChIKey

InChI 1.03LMUFNFLXBDOGET-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
OpenEye OEToolkits 1.7.2(5R)-N-[2-[[(5-chloranylthiophen-2-yl)carbonylamino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3tk6:
factor Xa in complex with D46-5241

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