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- ChemComp-XLD: 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XLD
NameName: 3-chloro-N-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[(4,5-dihydro-2-oxazolyl)methylamino]methyl]-2-thiophenecarboxamide

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Chemical information

Composition
Formula: C23H20Cl3N5O4S / Number of atoms: 56 / Formula weight: 568.86 / Formal charge: 0
Others

1mq6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XLD / Model coordinates PDB-ID: 1MQ6
History
Create componentSep 24, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / 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 10.04Clc1c(scc1CN(C2=NCCO2)C)C(=O)Nc4c(C(=O)Nc3ncc(Cl)cc3)cc(Cl)cc4OC
CACTVS 3.341COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4=NCCO4)c3Cl
OpenEye OEToolkits 1.5.0CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(=O)Nc3ccc(cn3)Cl)C4=NCCO4

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SMILES CANONICAL

CACTVS 3.341COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4=NCCO4)c3Cl
OpenEye OEToolkits 1.5.0CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(=O)Nc3ccc(cn3)Cl)C4=NCCO4

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InChI

InChI 1.03InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)

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InChIKey

InChI 1.03FBXIHZSULWMHJY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl}thiophene-2-carboxamide
OpenEye OEToolkits 1.5.03-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxy-phenyl]-4-[(4,5-dihydro-1,3-oxazol-2-yl-methyl-amino)methyl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1mq6:
Crystal Structure of 3-chloro-N-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[(4,5-dihydro-2-oxazolyl)methylamino]methyl]-2-thiophenecarboxamide Complexed with Human Factor Xa

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