data_C90
# 
_chem_comp.id                                    C90 
_chem_comp.name                                  N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        437.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C90 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2JT2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
C90 C5   C5   C 0 1 N N N -15.851 15.485 -2.778 -7.638  0.343  -1.275 C5   C90 1  
C90 C6   C6   C 0 1 Y N N -14.945 14.380 -2.277 -6.144  0.433  -1.093 C6   C90 2  
C90 C9   C9   C 0 1 Y N N -13.272 12.330 -1.357 -3.400  0.598  -0.760 C9   C90 3  
C90 C10  C10  C 0 1 N N N -12.430 11.272 -0.890 -1.981  0.683  -0.587 C10  C90 4  
C90 O1   O1   O 0 1 N N N -19.687 14.678 -2.265 -9.910  -1.695 1.591  O1   C90 5  
C90 C11  C11  C 0 1 N N N -11.716 10.355 -0.491 -0.818  0.753  -0.445 C11  C90 6  
C90 C12  C12  C 0 1 Y N N -10.901 9.277  -0.025 0.601   0.839  -0.272 C12  C90 7  
C90 C19  C19  C 0 1 N N R -8.135  2.768  1.142  7.382   -0.162 1.633  C19  C90 8  
C90 C15  C15  C 0 1 Y N N -9.332  7.159  0.914  3.341   1.004  0.061  C15  C90 9  
C90 C16  C16  C 0 1 N N N -8.560  6.104  1.404  4.804   1.092  0.239  C16  C90 10 
C90 C18  C18  C 0 1 N N S -7.306  4.052  1.138  7.030   0.105  0.168  C18  C90 11 
C90 C21  C21  C 0 1 N N N -8.404  2.326  -0.300 6.600   0.799  2.529  C21  C90 12 
C90 C22  C22  C 0 1 N N N -6.071  3.865  0.260  7.705   -0.920 -0.706 C22  C90 13 
C90 CA1  CA1  C 0 1 N N N -19.055 14.829 -0.979 -8.491  -1.855 1.663  CA1  C90 14 
C90 CA2  CA2  C 0 1 N N N -19.086 13.630 -3.049 -10.324 -0.364 1.269  CA2  C90 15 
C90 CB1  CB1  C 0 1 N N N -17.552 15.052 -1.154 -7.871  -1.467 0.317  CB1  C90 16 
C90 CB2  CB2  C 0 1 N N N -17.586 13.889 -3.215 -9.723  0.038  -0.080 CB2  C90 17 
C90 N4   N4   N 0 1 N N N -17.248 15.143 -2.569 -8.259  -0.089 -0.016 N4   C90 18 
C90 CC1  CC1  C 0 1 Y N N -14.508 14.376 -0.946 -5.352  -0.673 -1.349 CC1  C90 19 
C90 CC2  CC2  C 0 1 Y N N -14.542 13.359 -3.146 -5.572  1.622  -0.677 CC2  C90 20 
C90 CD1  CD1  C 0 1 Y N N -13.671 13.350 -0.487 -3.985  -0.598 -1.185 CD1  C90 21 
C90 CD2  CD2  C 0 1 Y N N -13.708 12.334 -2.686 -4.206  1.712  -0.508 CD2  C90 22 
C90 CE1  CE1  C 0 1 Y N N -10.932 8.035  -0.677 1.407   -0.275 -0.535 CE1  C90 23 
C90 CE2  CE2  C 0 1 Y N N -10.084 9.455  1.096  1.184   2.038  0.154  CE2  C90 24 
C90 CF1  CF1  C 0 1 Y N N -10.145 6.977  -0.209 2.760   -0.193 -0.370 CF1  C90 25 
C90 CF   CF   C 0 1 Y N N -9.304  8.396  1.565  2.537   2.119  0.319  CF   C90 26 
C90 O16  O16  O 0 1 N N N -8.311  6.064  2.593  5.309   2.134  0.610  O16  C90 27 
C90 N17  N17  N 0 1 N N N -8.121  5.175  0.596  5.578   0.018  -0.009 N17  C90 28 
C90 O20  O20  O 0 1 N N N -7.425  1.748  1.830  7.041   -1.509 1.967  O20  C90 29 
C90 N23  N23  N 0 1 N N N -4.915  3.734  0.850  9.049   -1.024 -0.708 N23  C90 30 
C90 O22  O22  O 0 1 N N N -6.169  3.845  -0.949 7.040   -1.652 -1.408 O22  C90 31 
C90 O24  O24  O 0 1 N N N -3.823  3.577  0.123  9.684   -1.987 -1.530 O24  C90 32 
C90 H51  1H5  H 0 1 N N N -15.675 15.633 -3.854 -8.029  1.320  -1.557 H51  C90 33 
C90 H52  2H5  H 0 1 N N N -15.626 16.406 -2.220 -7.865  -0.380 -2.059 H52  C90 34 
C90 H19  H19  H 0 1 N N N -9.093  2.952  1.650  8.451   -0.010 1.783  H19  C90 35 
C90 H18  H18  H 0 1 N N N -6.997  4.282  2.168  7.371   1.102  -0.111 H18  C90 36 
C90 H211 1H21 H 0 0 N N N -8.468  3.211  -0.949 6.851   0.609  3.573  H211 C90 37 
C90 H212 2H21 H 0 0 N N N -7.584  1.678  -0.644 6.860   1.827  2.275  H212 C90 38 
C90 H213 3H21 H 0 0 N N N -9.353  1.771  -0.342 5.531   0.647  2.379  H213 C90 39 
C90 HA11 1HA1 H 0 0 N N N -19.492 15.695 -0.460 -8.091  -1.212 2.447  HA11 C90 40 
C90 HA12 2HA1 H 0 0 N N N -19.217 13.915 -0.389 -8.253  -2.894 1.888  HA12 C90 41 
C90 HA21 1HA2 H 0 0 N N N -19.561 13.601 -4.041 -11.412 -0.326 1.208  HA21 C90 42 
C90 HA22 2HA2 H 0 0 N N N -19.230 12.668 -2.535 -9.978  0.322  2.042  HA22 C90 43 
C90 HB11 1HB1 H 0 0 N N N -17.000 14.210 -0.711 -6.785  -1.533 0.385  HB11 C90 44 
C90 HB12 2HB1 H 0 0 N N N -17.254 15.984 -0.650 -8.229  -2.145 -0.457 HB12 C90 45 
C90 HB21 1HB2 H 0 0 N N N -17.016 13.070 -2.752 -10.111 -0.615 -0.862 HB21 C90 46 
C90 HB22 2HB2 H 0 0 N N N -17.335 13.943 -4.285 -9.988  1.072  -0.303 HB22 C90 47 
C90 HC1  HC1  H 0 1 N N N -14.816 15.163 -0.274 -5.806  -1.596 -1.677 HC1  C90 48 
C90 HC2  HC2  H 0 1 N N N -14.875 13.363 -4.173 -6.196  2.481  -0.484 HC2  C90 49 
C90 HD1  HD1  H 0 1 N N N -13.334 13.347 0.539  -3.368  -1.462 -1.381 HD1  C90 50 
C90 HD2  HD2  H 0 1 N N N -13.401 11.546 -3.357 -3.761  2.640  -0.183 HD2  C90 51 
C90 HE1  HE1  H 0 1 N N N -11.564 7.895  -1.541 0.958   -1.199 -0.867 HE1  C90 52 
C90 HE2  HE2  H 0 1 N N N -10.056 10.411 1.598  0.563   2.899  0.353  HE2  C90 53 
C90 HF1  HF1  H 0 1 N N N -10.165 6.022  -0.714 3.382   -1.052 -0.573 HF1  C90 54 
C90 HF   HF   H 0 1 N N N -8.677  8.533  2.434  2.986   3.043  0.651  HF   C90 55 
C90 HN17 HN17 H 0 0 N N N -8.331  5.218  -0.381 5.175   -0.813 -0.304 HN17 C90 56 
C90 HO20 HO20 H 0 0 N N N -7.266  1.020  1.241  6.103   -1.716 1.856  HO20 C90 57 
C90 HN23 HN23 H 0 0 N N N -4.856  3.752  1.848  9.582   -0.439 -0.147 HN23 C90 58 
C90 HO24 HO24 H 0 0 N N N -4.057  3.539  -0.797 10.648  -1.986 -1.463 HO24 C90 59 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
C90 CB2 CA2  SING N N 1  
C90 CB2 N4   SING N N 2  
C90 CC2 CD2  DOUB N N 3  
C90 CC2 C6   SING N N 4  
C90 CA2 O1   SING Y N 5  
C90 C5  N4   SING N N 6  
C90 C5  C6   SING Y N 7  
C90 CD2 C9   SING N N 8  
C90 N4  CB1  SING N N 9  
C90 C6  CC1  DOUB N N 10 
C90 O1  CA1  SING Y N 11 
C90 C9  C10  SING N N 12 
C90 C9  CD1  DOUB N N 13 
C90 CB1 CA1  SING N N 14 
C90 O22 C22  DOUB Y N 15 
C90 CC1 CD1  SING N N 16 
C90 C10 C11  TRIP N N 17 
C90 CE1 CF1  DOUB N N 18 
C90 CE1 C12  SING N N 19 
C90 C11 C12  SING N N 20 
C90 C21 C19  SING N N 21 
C90 CF1 C15  SING N N 22 
C90 C12 CE2  DOUB N N 23 
C90 O24 N23  SING N N 24 
C90 C22 N23  SING N N 25 
C90 C22 C18  SING N N 26 
C90 N17 C18  SING N N 27 
C90 N17 C16  SING N N 28 
C90 C15 C16  SING N N 29 
C90 C15 CF   DOUB N N 30 
C90 CE2 CF   SING N N 31 
C90 C18 C19  SING N N 32 
C90 C19 O20  SING N N 33 
C90 C16 O16  DOUB N N 34 
C90 C5  H51  SING N N 35 
C90 C5  H52  SING N N 36 
C90 C19 H19  SING N N 37 
C90 C18 H18  SING Y N 38 
C90 C21 H211 SING N N 39 
C90 C21 H212 SING Y N 40 
C90 C21 H213 SING Y N 41 
C90 CA1 HA11 SING N N 42 
C90 CA1 HA12 SING N N 43 
C90 CA2 HA21 SING Y N 44 
C90 CA2 HA22 SING N N 45 
C90 CB1 HB11 SING Y N 46 
C90 CB1 HB12 SING Y N 47 
C90 CB2 HB21 SING N N 48 
C90 CB2 HB22 SING Y N 49 
C90 CC1 HC1  SING N N 50 
C90 CC2 HC2  SING Y N 51 
C90 CD1 HD1  SING N N 52 
C90 CD2 HD2  SING N N 53 
C90 CE1 HE1  SING N N 54 
C90 CE2 HE2  SING N N 55 
C90 CF1 HF1  SING N N 56 
C90 CF  HF   SING N N 57 
C90 N17 HN17 SING N N 58 
C90 O20 HO20 SING N N 59 
C90 N23 HN23 SING N N 60 
C90 O24 HO24 SING N N 61 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
C90 SMILES           ACDLabs              10.04 O=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN2CCOCC2)cc3)C(O)C                                                                                                                                          
C90 InChI            InChI                1.02b InChI=1/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1/f/h25-26H 
C90 InChIKey         InChI                1.02b FQYBTYFKOHPWQT-XYZKCQMDDY                                                                                                                                                                      
C90 SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO                                                                                                                                 
C90 SMILES           CACTVS               3.341 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO                                                                                                                                    
C90 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O                                                                                                                                 
C90 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O                                                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
C90 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide          
C90 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxo-butan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide 
# 
