data_CXZ
# 
_chem_comp.id                                    CXZ 
_chem_comp.name                                  4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 Cl N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-14 
_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                        389.833 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXZ 
_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        3BMY 
_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 
CXZ C1   C1   C  0 1 Y N N -0.485 4.565  21.925 -1.481 -2.161 0.572  C1   CXZ 1  
CXZ C2   C2   C  0 1 Y N N 0.522  5.327  22.579 -0.554 -3.163 0.754  C2   CXZ 2  
CXZ C3   C3   C  0 1 Y N N 1.827  5.125  22.129 0.802  -2.889 0.622  C3   CXZ 3  
CXZ C4   C4   C  0 1 Y N N 2.159  4.246  21.121 1.219  -1.588 0.305  C4   CXZ 4  
CXZ C5   C5   C  0 1 Y N N 1.151  3.514  20.502 0.275  -0.578 0.123  C5   CXZ 5  
CXZ C6   C6   C  0 1 Y N N -0.174 3.653  20.894 -1.071 -0.867 0.257  C6   CXZ 6  
CXZ N1   N1   N  0 1 N N N -1.083 2.871  20.232 -2.023 0.142  0.075  N1   CXZ 7  
CXZ C7   C7   C  0 1 N N N -0.756 1.542  19.684 -3.449 -0.163 0.216  C7   CXZ 8  
CXZ C8   C8   C  0 1 N N N -1.390 1.291  18.329 -4.268 1.106  -0.032 C8   CXZ 9  
CXZ N2   N2   N  0 1 N N N -0.619 1.940  17.235 -5.698 0.800  0.110  N2   CXZ 10 
CXZ C9   C9   C  0 1 N N N -1.369 1.921  15.905 -6.502 2.031  0.115  C9   CXZ 11 
CXZ C10  C10  C  0 1 N N N -0.498 2.578  14.840 -7.975 1.672  0.324  C10  CXZ 12 
CXZ O1   O1   O  0 1 N N N -0.187 3.918  15.199 -8.388 0.760  -0.698 O1   CXZ 13 
CXZ C11  C11  C  0 1 N N N 0.570  3.958  16.412 -7.626 -0.451 -0.731 C11  CXZ 14 
CXZ C12  C12  C  0 1 N N N -0.200 3.394  17.550 -6.149 -0.112 -0.951 C12  CXZ 15 
CXZ C13  C13  C  0 1 Y N N 3.557  4.344  20.991 2.690  -1.626 0.239  C13  CXZ 16 
CXZ N3   N3   N  0 1 Y N N 4.063  5.224  21.876 3.056  -2.854 0.500  N3   CXZ 17 
CXZ O2   O2   O  0 1 Y N N 2.965  5.712  22.590 1.912  -3.649 0.739  O2   CXZ 18 
CXZ C14  C14  C  0 1 Y N N 4.370  3.622  20.019 3.586  -0.488 -0.066 C14  CXZ 19 
CXZ C15  C15  C  0 1 Y N N 4.020  2.296  19.697 3.395  0.741  0.565  C15  CXZ 20 
CXZ C16  C16  C  0 1 Y N N 4.754  1.579  18.764 4.232  1.799  0.280  C16  CXZ 21 
CXZ C17  C17  C  0 1 Y N N 5.856  2.168  18.141 5.266  1.645  -0.637 C17  CXZ 22 
CXZ C18  C18  C  0 1 Y N N 6.220  3.491  18.444 5.462  0.426  -1.269 C18  CXZ 23 
CXZ C19  C19  C  0 1 Y N N 5.473  4.209  19.386 4.631  -0.643 -0.984 C19  CXZ 24 
CXZ O3   O3   O  0 1 N N N 5.809  5.497  19.678 4.826  -1.839 -1.598 O3   CXZ 25 
CXZ O4   O4   O  0 1 N N N 6.601  1.494  17.206 6.087  2.692  -0.914 O4   CXZ 26 
CXZ CL   CL   CL 0 0 N N N 4.280  -0.036 18.413 3.993  3.329  1.066  CL   CXZ 27 
CXZ H1   H1   H  0 1 N N N -1.515 4.688  22.225 -2.534 -2.380 0.671  H1   CXZ 28 
CXZ H2   H2   H  0 1 N N N 0.291  6.019  23.375 -0.881 -4.163 0.998  H2   CXZ 29 
CXZ H5   H5   H  0 1 N N N 1.402  2.829  19.706 0.593  0.425  -0.122 H5   CXZ 30 
CXZ HN1  HN1  H  0 1 N N N -1.817 2.708  20.892 -1.739 1.043  -0.145 HN1  CXZ 31 
CXZ H7   H7   H  0 1 N N N 0.336  1.472  19.574 -3.731 -0.925 -0.510 H7   CXZ 32 
CXZ H7A  H7A  H  0 1 N N N -1.152 0.789  20.381 -3.644 -0.530 1.224  H7A  CXZ 33 
CXZ H8   H8   H  0 1 N N N -1.418 0.207  18.147 -3.986 1.868  0.694  H8   CXZ 34 
CXZ H8A  H8A  H  0 1 N N N -2.404 1.718  18.338 -4.073 1.473  -1.039 H8A  CXZ 35 
CXZ H9   H9   H  0 1 N N N -1.586 0.882  15.617 -6.168 2.681  0.923  H9   CXZ 36 
CXZ H9A  H9A  H  0 1 N N N -2.317 2.470  16.003 -6.385 2.546  -0.839 H9A  CXZ 37 
CXZ H10  H10  H  0 1 N N N 0.437  2.007  14.739 -8.101 1.205  1.300  H10  CXZ 38 
CXZ H10A H10A H  0 0 N N N -1.049 2.586  13.888 -8.582 2.576  0.271  H10A CXZ 39 
CXZ H11  H11  H  0 1 N N N 1.488  3.368  16.277 -7.742 -0.979 0.215  H11  CXZ 40 
CXZ H11A H11A H  0 0 N N N 0.807  5.008  16.639 -7.981 -1.081 -1.546 H11A CXZ 41 
CXZ H12  H12  H  0 1 N N N -1.100 4.004  17.718 -6.027 0.368  -1.921 H12  CXZ 42 
CXZ H12A H12A H  0 0 N N N 0.430  3.402  18.452 -5.558 -1.028 -0.919 H12A CXZ 43 
CXZ H15  H15  H  0 1 N N N 3.172  1.834  20.181 2.593  0.864  1.277  H15  CXZ 44 
CXZ H18  H18  H  0 1 N N N 7.067  3.949  17.955 6.266  0.311  -1.981 H18  CXZ 45 
CXZ HO3  HO3  H  0 1 N N N 5.887  5.599  20.619 4.344  -1.937 -2.431 HO3  CXZ 46 
CXZ HO4  HO4  H  0 1 N N N 6.073  1.338  16.432 6.865  2.744  -0.343 HO4  CXZ 47 
# 
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 
CXZ C1  C2   DOUB Y N 1  
CXZ C1  C6   SING Y N 2  
CXZ C2  C3   SING N N 3  
CXZ C3  C4   DOUB Y N 4  
CXZ C3  O2   SING N N 5  
CXZ C4  C5   SING Y N 6  
CXZ C4  C13  SING Y N 7  
CXZ C5  C6   DOUB Y N 8  
CXZ C6  N1   SING Y N 9  
CXZ N1  C7   SING Y N 10 
CXZ C7  C8   SING N N 11 
CXZ C8  N2   SING N N 12 
CXZ N2  C9   SING N N 13 
CXZ N2  C12  SING N N 14 
CXZ C9  C10  SING N N 15 
CXZ C10 O1   SING N N 16 
CXZ O1  C11  SING N N 17 
CXZ C11 C12  SING N N 18 
CXZ C13 N3   DOUB N N 19 
CXZ C13 C14  SING N N 20 
CXZ N3  O2   SING N N 21 
CXZ C14 C15  DOUB N N 22 
CXZ C14 C19  SING N N 23 
CXZ C15 C16  SING N N 24 
CXZ C16 C17  DOUB N N 25 
CXZ C16 CL   SING N N 26 
CXZ C17 C18  SING N N 27 
CXZ C17 O4   SING N N 28 
CXZ C18 C19  DOUB N N 29 
CXZ C19 O3   SING N N 30 
CXZ C1  H1   SING N N 31 
CXZ C2  H2   SING N N 32 
CXZ C5  H5   SING N N 33 
CXZ N1  HN1  SING N N 34 
CXZ C7  H7   SING Y N 35 
CXZ C7  H7A  SING N N 36 
CXZ C8  H8   SING Y N 37 
CXZ C8  H8A  SING Y N 38 
CXZ C9  H9   SING Y N 39 
CXZ C9  H9A  SING Y N 40 
CXZ C10 H10  SING N N 41 
CXZ C10 H10A SING Y N 42 
CXZ C11 H11  SING N N 43 
CXZ C11 H11A SING Y N 44 
CXZ C12 H12  SING N N 45 
CXZ C12 H12A SING Y N 46 
CXZ C15 H15  SING N N 47 
CXZ C18 H18  SING N N 48 
CXZ O3  HO3  SING N N 49 
CXZ O4  HO4  SING 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 
CXZ SMILES           ACDLabs              10.04 Clc1cc(c(O)cc1O)c4noc3c4cc(NCCN2CCOCC2)cc3                                                                                          
CXZ InChI            InChI                1.02b InChI=1/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2 
CXZ InChIKey         InChI                1.02b JLIRVZVVCCIAKG-UHFFFAOYAG                                                                                                           
CXZ SMILES_CANONICAL CACTVS               3.341 Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23                                                                                          
CXZ SMILES           CACTVS               3.341 Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23                                                                                          
CXZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl                                                                                        
CXZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)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 
CXZ "SYSTEMATIC NAME" ACDLabs              10.04 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol 
CXZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-chloro-6-[5-(2-morpholin-4-ylethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol     
# 
