data_BAX
# 
_chem_comp.id                                    BAX 
_chem_comp.name                                  4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 Cl F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        464.825 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1UWH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BAX C1   C1   C  0 1 Y N N 97.439  32.631 64.443 -0.951 -0.445 -4.271 C1   BAX 1  
BAX C2   C2   C  0 1 Y N N 98.543  32.654 65.253 -0.626 -0.564 -2.926 C2   BAX 2  
BAX C3   C3   C  0 1 Y N N 99.824  32.858 64.740 0.660  -0.266 -2.497 C3   BAX 3  
BAX C4   C4   C  0 1 Y N N 99.980  33.032 63.384 1.611  0.151  -3.407 C4   BAX 4  
BAX C13  C13  C  0 1 N N N 97.619  31.494 67.639 -1.589 -0.497 -0.751 C13  BAX 5  
BAX C16  C16  C  0 1 Y N N 96.941  30.667 70.060 -2.380 -0.541 1.493  C16  BAX 6  
BAX C17  C17  C  0 1 Y N N 96.763  31.033 71.470 -2.636 -1.419 2.538  C17  BAX 7  
BAX C18  C18  C  0 1 Y N N 96.133  30.131 72.325 -2.577 -0.973 3.844  C18  BAX 8  
BAX C19  C19  C  0 1 Y N N 95.674  28.912 71.844 -2.261 0.350  4.112  C19  BAX 9  
BAX C20  C20  C  0 1 Y N N 95.841  28.568 70.501 -2.010 1.229  3.068  C20  BAX 10 
BAX C21  C21  C  0 1 Y N N 96.471  29.431 69.612 -2.064 0.783  1.762  C21  BAX 11 
BAX O22  O22  O  0 1 N N N 95.062  28.039 72.708 -2.202 0.787  5.398  O22  BAX 12 
BAX C24  C24  C  0 1 Y N N 92.643  28.719 72.082 -0.492 1.191  7.020  C24  BAX 13 
BAX C25  C25  C  0 1 Y N N 91.323  28.270 72.059 0.838  1.088  7.379  C25  BAX 14 
BAX C27  C27  C  0 1 Y N N 92.096  26.098 73.007 1.371  0.058  5.381  C27  BAX 15 
BAX C28  C28  C  0 1 Y N N 93.350  26.566 73.011 0.050  0.125  4.949  C28  BAX 16 
BAX N30  N30  N  0 1 N N N 90.804  23.730 73.140 3.680  -0.621 4.920  N30  BAX 17 
BAX C31  C31  C  0 1 N N N 89.859  23.548 74.200 4.697  -1.226 4.056  C31  BAX 18 
BAX C5   C5   C  0 1 Y N N 98.859  33.010 62.545 1.282  0.274  -4.746 C5   BAX 19 
BAX C6   C6   C  0 1 Y N N 97.534  32.797 63.092 0.001  -0.021 -5.176 C6   BAX 20 
BAX C7   C7   C  0 1 N N N 96.373  32.755 62.334 -0.352 0.112  -6.635 C7   BAX 21 
BAX F8   F8   F  0 1 N N N 96.182  33.902 61.691 -0.156 1.436  -7.042 F8   BAX 22 
BAX F9   F9   F  0 1 N N N 96.484  31.757 61.457 0.462  -0.733 -7.393 F9   BAX 23 
BAX F10  F10  F  0 1 N N N 95.267  32.516 63.047 -1.693 -0.239 -6.823 F10  BAX 24 
BAX CL11 CL11 CL 0 0 N N N 99.170  33.242 60.794 2.480  0.799  -5.887 CL11 BAX 25 
BAX N12  N12  N  0 1 N N N 98.294  32.447 66.621 -1.592 -0.988 -2.006 N12  BAX 26 
BAX N14  N14  N  0 1 N N N 97.696  31.623 69.051 -2.440 -0.992 0.168  N14  BAX 27 
BAX O15  O15  O  0 1 N N N 96.686  30.907 67.145 -0.817 0.393  -0.449 O15  BAX 28 
BAX C23  C23  C  0 1 Y N N 93.674  27.795 72.592 -0.903 0.703  5.782  C23  BAX 29 
BAX N26  N26  N  0 1 Y N N 91.043  26.917 72.532 1.717  0.533  6.572  N26  BAX 30 
BAX C29  C29  C  0 1 N N N 91.913  24.634 73.525 2.399  -0.553 4.507  C29  BAX 31 
BAX O32  O32  O  0 1 N N N 92.996  23.982 73.735 2.088  -0.993 3.418  O32  BAX 32 
BAX H1   H1   H  0 1 N N N 96.445  32.474 64.895 -1.951 -0.676 -4.607 H1   BAX 33 
BAX H3   H3   H  0 1 N N N 100.699 32.880 65.411 0.916  -0.361 -1.452 H3   BAX 34 
BAX H4   H4   H  0 1 N N N 100.986 33.188 62.959 2.611  0.383  -3.073 H4   BAX 35 
BAX H17  H17  H  0 1 N N N 97.122  32.006 71.847 -2.882 -2.449 2.329  H17  BAX 36 
BAX H18  H18  H  0 1 N N N 95.998  30.387 73.390 -2.777 -1.656 4.657  H18  BAX 37 
BAX H20  H20  H  0 1 N N N 95.467  27.595 70.140 -1.764 2.259  3.278  H20  BAX 38 
BAX H21  H21  H  0 1 N N N 96.599  29.140 68.556 -1.864 1.467  0.950  H21  BAX 39 
BAX H24  H24  H  0 1 N N N 92.907  29.731 71.731 -1.206 1.646  7.691  H24  BAX 40 
BAX H25  H25  H  0 1 N N N 90.511  28.920 71.693 1.161  1.466  8.338  H25  BAX 41 
BAX H28  H28  H  0 1 N N N 94.155  25.907 73.377 -0.229 -0.263 3.981  H28  BAX 42 
BAX H30  H30  H  0 1 N N N 90.723  23.288 72.224 3.929  -0.269 5.789  H30  BAX 43 
BAX H311 1H31 H  0 0 N N N 89.024  22.868 73.910 5.666  -1.191 4.555  H311 BAX 44 
BAX H312 2H31 H  0 0 N N N 89.472  24.527 74.567 4.431  -2.263 3.853  H312 BAX 45 
BAX H313 3H31 H  0 0 N N N 90.361  23.196 75.131 4.752  -0.673 3.118  H313 BAX 46 
BAX H12  H12  H  0 1 N N N 98.719  33.215 67.140 -2.263 -1.636 -2.271 H12  BAX 47 
BAX H14  H14  H  0 1 N N N 98.270  32.373 69.436 -3.095 -1.660 -0.086 H14  BAX 48 
# 
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 
BAX C1  C2   DOUB Y N 1  
BAX C1  C6   SING Y N 2  
BAX C1  H1   SING N N 3  
BAX C2  C3   SING Y N 4  
BAX C2  N12  SING N N 5  
BAX C3  C4   DOUB Y N 6  
BAX C3  H3   SING N N 7  
BAX C4  C5   SING Y N 8  
BAX C4  H4   SING N N 9  
BAX C13 N12  SING N N 10 
BAX C13 N14  SING N N 11 
BAX C13 O15  DOUB N N 12 
BAX C16 C17  DOUB Y N 13 
BAX C16 C21  SING Y N 14 
BAX C16 N14  SING N N 15 
BAX C17 C18  SING Y N 16 
BAX C17 H17  SING N N 17 
BAX C18 C19  DOUB Y N 18 
BAX C18 H18  SING N N 19 
BAX C19 C20  SING Y N 20 
BAX C19 O22  SING N N 21 
BAX C20 C21  DOUB Y N 22 
BAX C20 H20  SING N N 23 
BAX C21 H21  SING N N 24 
BAX O22 C23  SING N N 25 
BAX C24 C25  DOUB Y N 26 
BAX C24 C23  SING Y N 27 
BAX C24 H24  SING N N 28 
BAX C25 N26  SING Y N 29 
BAX C25 H25  SING N N 30 
BAX C27 C28  SING Y N 31 
BAX C27 N26  DOUB Y N 32 
BAX C27 C29  SING N N 33 
BAX C28 C23  DOUB Y N 34 
BAX C28 H28  SING N N 35 
BAX N30 C31  SING N N 36 
BAX N30 C29  SING N N 37 
BAX N30 H30  SING N N 38 
BAX C31 H311 SING N N 39 
BAX C31 H312 SING N N 40 
BAX C31 H313 SING N N 41 
BAX C5  C6   DOUB Y N 42 
BAX C5  CL11 SING N N 43 
BAX C6  C7   SING N N 44 
BAX C7  F8   SING N N 45 
BAX C7  F9   SING N N 46 
BAX C7  F10  SING N N 47 
BAX N12 H12  SING N N 48 
BAX N14 H14  SING N N 49 
BAX C29 O32  DOUB N N 50 
# 
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 
BAX SMILES           ACDLabs              10.04 O=C(c3nccc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F)cc2)c3)NC                                                                                                              
BAX InChI            InChI                1.02b InChI=1/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/f/h26,28-29H 
BAX InChIKey         InChI                1.02b MLDQJTXFUGDVEO-MMZSQZHBCZ                                                                                                                                              
BAX SMILES_CANONICAL CACTVS               3.341 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1                                                                                                              
BAX SMILES           CACTVS               3.341 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1                                                                                                              
BAX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl                                                                                                              
BAX SMILES           "OpenEye OEToolkits" 1.5.0 CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl                                                                                                              
# 
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 
BAX "SYSTEMATIC NAME" ACDLabs              10.04 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide 
BAX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide  
# 
