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Details for Substrate BDBM50001839 without Explicit Binding Affinity Data
Binding Enzyme 1: Cytochrome P450 2C8
Synonyms:  CHEMBL428647 | PACLITAXEL | taxol
Type: Small organic molecule
Emp. Form.: C47H51NO14
Mol. Mass.: 853.9061 g/mol
SMILES: CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:4.3,28.30,26.26,10.10,22.23,30.33,wD:23.37,8.45,44.49,46.51,12.12,c:5,(23.85,-5.1,;25.19,-4.32,;25.18,-2.78,;26.52,-5.08,;26.53,-6.61,;23.91,-8.14,;22.57,-8.89,;21.25,-8.11,;22.55,-10.43,;23.89,-11.22,;25.21,-10.45,;25.2,-11.99,;26.54,-11.23,;26.53,-12.77,;25.19,-13.53,;23.87,-12.75,;25.19,-15.05,;23.85,-15.82,;23.84,-17.36,;25.17,-18.14,;26.51,-17.37,;26.52,-15.82,;27.88,-10.47,;29.2,-11.23,;29.96,-12.57,;31.31,-11.81,;30.55,-10.47,;30.55,-8.91,;29.2,-8.13,;30.52,-7.35,;27.88,-8.91,;26.78,-10,;27.87,-7.37,;29.19,-6.59,;28.1,-12.3,;28.1,-13.84,;29.43,-14.62,;26.76,-14.61,;25.23,-8.91,;25.98,-7.57,;26.76,-8.91,;21.21,-11.18,;19.89,-10.4,;19.91,-8.87,;18.55,-11.16,;18.54,-12.7,;17.22,-10.38,;17.24,-8.84,;15.92,-8.06,;14.57,-8.82,;15.93,-6.52,;17.27,-5.78,;17.28,-4.24,;15.95,-3.46,;14.61,-4.23,;14.6,-5.76,;15.89,-11.14,;14.57,-10.36,;13.23,-11.11,;13.21,-12.65,;14.56,-13.43,;15.89,-12.67,)|
Structure:  Courtesy of Chemaxon Inc.
  
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