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- ChemComp-XLC: 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: XLC
NameName: 3-chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide

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Chemical information

Composition
Formula: C24H23Cl3N4O2S / Number of atoms: 57 / Formula weight: 537.889 / Formal charge: 0
Others

1mq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XLC / Model coordinates PDB-ID: 1MQ5
History
Create componentSep 23, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / 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 10.04Clc1ccc(cc1)NC(=O)c2cc(Cl)ccc2NC(=O)c3scc(c3Cl)CN4CCN(C)CC4
CACTVS 3.341CN1CCN(CC1)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
OpenEye OEToolkits 1.5.0CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(=O)Nc4ccc(cc4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
OpenEye OEToolkits 1.5.0CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(=O)Nc4ccc(cc4)Cl)Cl

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InChI

InChI 1.03InChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)13-15-14-34-22(21(15)27)24(33)29-20-7-4-17(26)12-19(20)23(32)28-18-5-2-16(25)3-6-18/h2-7,12,14H,8-11,13H2,1H3,(H,28,32)(H,29,33)

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InChIKey

InChI 1.03FIZKTFMGWNHPMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
OpenEye OEToolkits 1.5.03-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1mq5:
Crystal Structure of 3-chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide Complexed with Human Factor Xa

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