data_2RL
# 
_chem_comp.id                                    2RL 
_chem_comp.name                                  N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H22 Cl N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-01 
_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                        491.923 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2RL 
_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        2RL5 
_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 
2RL C1   C1   C  0 1 Y N N 57.749 52.350 12.516 -7.392  0.962  0.251  C1   2RL 1  
2RL C2   C2   C  0 1 Y N N 59.167 52.581 12.452 -6.968  0.120  1.237  C2   2RL 2  
2RL C3   C3   C  0 1 Y N N 60.030 52.164 13.498 -5.635  -0.324 1.252  C3   2RL 3  
2RL C4   C4   C  0 1 Y N N 59.474 51.491 14.653 -4.751  0.112  0.235  C4   2RL 4  
2RL C5   C5   C  0 1 Y N N 58.063 51.256 14.726 -5.213  0.979  -0.767 C5   2RL 5  
2RL C6   C6   C  0 1 Y N N 57.194 51.676 13.670 -6.514  1.393  -0.754 C6   2RL 6  
2RL N7   N7   N  0 1 Y N N 61.400 52.380 13.454 -5.197  -1.150 2.209  N7   2RL 7  
2RL C8   C8   C  0 1 Y N N 62.228 51.981 14.460 -3.955  -1.574 2.237  C8   2RL 8  
2RL C9   C9   C  0 1 Y N N 61.742 51.324 15.610 -3.029  -1.190 1.276  C9   2RL 9  
2RL C10  C10  C  0 1 Y N N 60.330 51.067 15.721 -3.412  -0.338 0.255  C10  2RL 10 
2RL O11  O11  O  0 1 N N N 59.734 50.422 16.835 -2.530  0.054  -0.697 O11  2RL 11 
2RL C12  C12  C  0 1 Y N N 60.487 49.501 17.569 -1.238  -0.354 -0.577 C12  2RL 12 
2RL C13  C13  C  0 1 Y N N 61.117 49.887 18.780 -0.883  -1.644 -0.943 C13  2RL 13 
2RL C14  C14  C  0 1 Y N N 61.870 48.967 19.527 0.433   -2.061 -0.822 C14  2RL 14 
2RL C15  C15  C  0 1 Y N N 62.017 47.601 19.070 1.393   -1.178 -0.333 C15  2RL 15 
2RL C16  C16  C  0 1 Y N N 61.363 47.238 17.842 1.035   0.109  0.033  C16  2RL 16 
2RL C17  C17  C  0 1 Y N N 60.612 48.172 17.106 -0.278  0.523  -0.093 C17  2RL 17 
2RL O25  O25  O  0 1 N N N 62.457 49.449 20.728 0.772   -3.328 -1.179 O25  2RL 18 
2RL C26  C26  C  0 1 N N N 63.519 48.628 21.251 2.147   -3.596 -1.463 C26  2RL 19 
2RL C27  C27  C  0 1 N N N 63.114 47.151 21.248 3.007   -3.042 -0.319 C27  2RL 20 
2RL N28  N28  N  0 1 N N N 62.792 46.714 19.865 2.731   -1.598 -0.214 N28  2RL 21 
2RL O33  O33  O  0 1 N N N 55.818 51.385 13.869 -6.962  2.233  -1.725 O33  2RL 22 
2RL O34  O34  O  0 1 N N N 56.894 52.764 11.474 -8.684  1.385  0.239  O34  2RL 23 
2RL C35  C35  C  0 1 N N N 63.562 45.670 19.308 3.725   -0.711 -0.013 C35  2RL 24 
2RL O36  O36  O  0 1 N N N 63.588 45.442 18.097 3.481   0.480  0.015  O36  2RL 25 
2RL N37  N37  N  0 1 N N N 64.304 44.910 20.186 4.990   -1.144 0.159  N37  2RL 26 
2RL C38  C38  C  0 1 Y N N 65.093 43.805 19.878 6.043   -0.223 0.219  C38  2RL 27 
2RL C39  C39  C  0 1 Y N N 65.950 43.816 18.730 5.800   1.086  0.614  C39  2RL 28 
2RL C40  C40  C  0 1 Y N N 66.754 42.689 18.416 6.840   1.992  0.673  C40  2RL 29 
2RL C41  C41  C  0 1 Y N N 66.702 41.550 19.253 8.124   1.597  0.340  C41  2RL 30 
2RL C42  C42  C  0 1 Y N N 65.869 41.512 20.394 8.369   0.293  -0.053 C42  2RL 31 
2RL C43  C43  C  0 1 Y N N 65.063 42.644 20.705 7.333   -0.619 -0.109 C43  2RL 32 
2RL CL48 CL48 CL 0 0 N N N 67.674 40.175 18.871 9.429   2.739  0.416  CL48 2RL 33 
2RL C49  C49  C  0 1 N N N 55.393 50.049 14.136 -6.019  2.636  -2.721 C49  2RL 34 
2RL C53  C53  C  0 1 N N N 57.169 54.030 10.875 -9.531  0.912  1.288  C53  2RL 35 
2RL H2   H2   H  0 1 N N N 59.583 53.082 11.590 -7.655  -0.204 2.005  H2   2RL 36 
2RL H5   H5   H  0 1 N N N 57.650 50.755 15.589 -4.544  1.316  -1.544 H5   2RL 37 
2RL H8   H8   H  0 1 N N N 63.287 52.173 14.374 -3.645  -2.240 3.028  H8   2RL 38 
2RL H9   H9   H  0 1 N N N 62.419 51.019 16.395 -2.013  -1.555 1.325  H9   2RL 39 
2RL H13  H13  H  0 1 N N N 61.016 50.903 19.132 -1.632  -2.323 -1.322 H13  2RL 40 
2RL H16  H16  H  0 1 N N N 61.450 46.225 17.477 1.782   0.790  0.414  H16  2RL 41 
2RL H17  H17  H  0 1 N N N 60.131 47.873 16.187 -0.557  1.527  0.188  H17  2RL 42 
2RL H26  H26  H  0 1 N N N 64.414 48.756 20.624 2.300   -4.672 -1.547 H26  2RL 43 
2RL H26A H26A H  0 0 N N N 63.727 48.936 22.286 2.427   -3.114 -2.400 H26A 2RL 44 
2RL H27  H27  H  0 1 N N N 63.946 46.545 21.636 2.743   -3.537 0.616  H27  2RL 45 
2RL H27A H27A H  0 0 N N N 62.226 47.019 21.884 4.062   -3.203 -0.537 H27A 2RL 46 
2RL HN37 HN37 H  0 0 N N N 64.272 45.181 21.148 5.171   -2.093 0.240  HN37 2RL 47 
2RL H39  H39  H  0 1 N N N 65.985 44.690 18.097 4.798   1.395  0.873  H39  2RL 48 
2RL H40  H40  H  0 1 N N N 67.397 42.701 17.549 6.652   3.011  0.979  H40  2RL 49 
2RL H42  H42  H  0 1 N N N 65.844 40.634 21.023 9.371   -0.013 -0.313 H42  2RL 50 
2RL H43  H43  H  0 1 N N N 64.423 42.623 21.575 7.525   -1.638 -0.412 H43  2RL 51 
2RL H49  H49  H  0 1 N N N 55.284 49.502 13.188 -5.188  3.156  -2.244 H49  2RL 52 
2RL H49A H49A H  0 0 N N N 56.141 49.545 14.766 -5.644  1.756  -3.244 H49A 2RL 53 
2RL H49B H49B H  0 0 N N N 54.426 50.070 14.660 -6.505  3.303  -3.433 H49B 2RL 54 
2RL H53  H53  H  0 1 N N N 57.240 54.799 11.658 -9.578  -0.176 1.254  H53  2RL 55 
2RL H53A H53A H  0 0 N N N 58.121 53.977 10.326 -9.128  1.229  2.250  H53A 2RL 56 
2RL H53B H53B H  0 0 N N N 56.358 54.290 10.179 -10.532 1.324  1.160  H53B 2RL 57 
# 
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 
2RL O34  C1   SING Y N 1  
2RL C2   C1   DOUB Y N 2  
2RL C1   C6   SING Y N 3  
2RL C2   C3   SING N N 4  
2RL C2   H2   SING Y N 5  
2RL N7   C3   DOUB Y N 6  
2RL C3   C4   SING Y N 7  
2RL C4   C5   SING N N 8  
2RL C4   C10  DOUB Y N 9  
2RL C6   C5   DOUB N N 10 
2RL C5   H5   SING Y N 11 
2RL C6   O33  SING Y N 12 
2RL N7   C8   SING Y N 13 
2RL C8   C9   DOUB N N 14 
2RL C8   H8   SING Y N 15 
2RL C9   C10  SING N N 16 
2RL C9   H9   SING N N 17 
2RL C10  O11  SING N N 18 
2RL O11  C12  SING Y N 19 
2RL C17  C12  DOUB Y N 20 
2RL C12  C13  SING N N 21 
2RL C13  C14  DOUB N N 22 
2RL C13  H13  SING Y N 23 
2RL C15  C14  SING N N 24 
2RL C14  O25  SING Y N 25 
2RL C16  C15  DOUB N N 26 
2RL C15  N28  SING Y N 27 
2RL C17  C16  SING Y N 28 
2RL C16  H16  SING N N 29 
2RL C17  H17  SING N N 30 
2RL O25  C26  SING N N 31 
2RL C27  C26  SING N N 32 
2RL C26  H26  SING N N 33 
2RL C26  H26A SING N N 34 
2RL N28  C27  SING N N 35 
2RL C27  H27  SING N N 36 
2RL C27  H27A SING N N 37 
2RL C35  N28  SING N N 38 
2RL O33  C49  SING N N 39 
2RL C53  O34  SING N N 40 
2RL O36  C35  DOUB N N 41 
2RL C35  N37  SING N N 42 
2RL C38  N37  SING N N 43 
2RL N37  HN37 SING Y N 44 
2RL C39  C38  DOUB Y N 45 
2RL C38  C43  SING N N 46 
2RL C40  C39  SING Y N 47 
2RL C39  H39  SING Y N 48 
2RL C40  C41  DOUB N N 49 
2RL C40  H40  SING Y N 50 
2RL CL48 C41  SING Y N 51 
2RL C41  C42  SING N N 52 
2RL C42  C43  DOUB N N 53 
2RL C42  H42  SING N N 54 
2RL C43  H43  SING N N 55 
2RL C49  H49  SING N N 56 
2RL C49  H49A SING N N 57 
2RL C49  H49B SING N N 58 
2RL C53  H53  SING N N 59 
2RL C53  H53A SING N N 60 
2RL C53  H53B 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 
2RL SMILES           ACDLabs              10.04 Clc1ccc(cc1)NC(=O)N2c5c(OCC2)cc(Oc3c4cc(OC)c(OC)cc4ncc3)cc5                                                                                                                      
2RL InChI            InChI                1.02b InChI=1/C26H22ClN3O5/c1-32-24-14-19-20(15-25(24)33-2)28-10-9-22(19)35-18-7-8-21-23(13-18)34-12-11-30(21)26(31)29-17-5-3-16(27)4-6-17/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)/f/h29H 
2RL InChIKey         InChI                1.02b RNHWXYKRVZUXGO-PKRZOPRNCT                                                                                                                                                        
2RL SMILES_CANONICAL CACTVS               3.341 COc1cc2nccc(Oc3ccc4N(CCOc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC                                                                                                                          
2RL SMILES           CACTVS               3.341 COc1cc2nccc(Oc3ccc4N(CCOc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC                                                                                                                          
2RL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(=O)Nc5ccc(cc5)Cl                                                                                                                          
2RL SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(=O)Nc5ccc(cc5)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 
2RL "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-chlorophenyl)-7-[(6,7-dimethoxyquinolin-4-yl)oxy]-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide 
2RL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide      
# 
