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- ChemComp-993: 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 993
NameName: 3-chloro-4-(2-methylamino-imidazol-1-ylmethyl)-thiophene-2-carboxylic acid [4-chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-6-methoxy-phenyl]-amide

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Chemical information

Composition
Formula: C23H19Cl3N6O3S / Number of atoms: 55 / Formula weight: 565.859 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 993 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 2, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / PubChem / 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(nc1)NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cn4c(ncc4)NC
CACTVS 3.341CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl
OpenEye OEToolkits 1.5.0CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl

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SMILES CANONICAL

CACTVS 3.341CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl
OpenEye OEToolkits 1.5.0CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl

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InChI

InChI 1.03InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)

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InChIKey

InChI 1.03LLHSZBPXQIOQJJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[2-(methylamino)-1H-imidazol-1-yl]methyl}thiophene-2-carboxamide
OpenEye OEToolkits 1.5.03-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxy-phenyl]-4-[(2-methylaminoimidazol-1-yl)methyl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2p3t:
Crystal structure of human factor XA complexed with 3-Chloro-4-(2-methylamino-imidazol-1-ylmethyl)-thiophene-2-carboxylic acid [4-chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-6-methoxy-phenyl]-amide

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