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Structure paper

TitleCyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 19, Page 4034-4041, Year 2009
Publish dateJun 4, 2009 (structure data deposition date)
AuthorsShi, Y. / Zhang, J. / Shi, M. / O'Connor, S.P. / Bisaha, S.N. / Li, C. / Sitkoff, D. / Pudzianowski, A.T. / Chong, S. / Klei, H.E. ...Shi, Y. / Zhang, J. / Shi, M. / O'Connor, S.P. / Bisaha, S.N. / Li, C. / Sitkoff, D. / Pudzianowski, A.T. / Chong, S. / Klei, H.E. / Kish, K. / Yanchunas, J. / Liu, E.C. / Hartl, K.S. / Seiler, S.M. / Steinbacher, T.E. / Schumacher, W.A. / Atwal, K.S. / Stein, P.D.
External linksBioorg. Med. Chem. Lett. / PubMed:19541481
MethodsX-ray diffraction
Resolution2.19 Å
Structure data

PDB-3hpt:
Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-YET:
1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

ChemComp-CA:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-ACT:
ACETATE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BLOOD CLOTTING / SERINE PROTEASE / EPIDERMAL GROWTH FACTOR LIKE DOMAIN / BLOOD COAGULATION FACTOR / CLEAVAGE ON PAIR OF BASIC RESIDUES / EGF-LIKE DOMAIN / GAMMA-CARBOXYGLUTAMIC ACID / GLYCOPROTEIN / HYDROXYLATION / ZYMOGEN / Blood coagulation / Disulfide bond / Protease / Secreted

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