data_900
# 
_chem_comp.id                                    900 
_chem_comp.name                                  N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H21 Cl N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-02 
_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                        484.930 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     900 
_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        3B8Q 
_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 
900 C1   C1   C  0 1 Y N N 38.164 30.898 14.408 -1.335  1.210  -0.275 C1   900 1  
900 C2   C2   C  0 1 Y N N 36.789 30.968 14.022 -0.942  2.453  0.134  C2   900 2  
900 C3   C3   C  0 1 Y N N 36.229 32.187 13.517 0.426   2.730  0.296  C3   900 3  
900 C4   C4   C  0 1 Y N N 37.058 33.386 13.392 1.376   1.714  0.031  C4   900 4  
900 C5   C5   C  0 1 Y N N 38.452 33.289 13.811 0.939   0.450  -0.389 C5   900 5  
900 C6   C6   C  0 1 Y N N 38.981 32.069 14.313 -0.394  0.209  -0.530 C6   900 6  
900 C10  C10  C  0 1 Y N N 34.862 32.213 13.134 0.865   3.998  0.716  C10  900 7  
900 C11  C11  C  0 1 Y N N 34.285 33.402 12.611 2.197   4.245  0.867  C11  900 8  
900 C12  C12  C  0 1 Y N N 35.069 34.578 12.451 3.144   3.262  0.611  C12  900 9  
900 C13  C13  C  0 1 Y N N 36.457 34.610 12.823 2.756   1.996  0.196  C13  900 10 
900 O17  O17  O  0 1 N N N 38.646 29.654 14.849 -2.658  0.943  -0.432 O17  900 11 
900 C18  C18  C  0 1 Y N N 39.301 28.899 13.841 -3.230  0.047  0.410  C18  900 12 
900 C19  C19  C  0 1 Y N N 40.094 27.788 14.235 -4.567  -0.373 0.227  C19  900 13 
900 C20  C20  C  0 1 Y N N 40.801 26.973 13.297 -5.121  -1.310 1.133  C20  900 14 
900 N21  N21  N  0 1 Y N N 40.663 27.281 11.961 -4.379  -1.782 2.142  N21  900 15 
900 C22  C22  C  0 1 Y N N 39.898 28.341 11.574 -3.137  -1.398 2.321  C22  900 16 
900 C23  C23  C  0 1 Y N N 39.205 29.168 12.484 -2.522  -0.488 1.471  C23  900 17 
900 C26  C26  C  0 1 Y N N 40.209 27.499 15.589 -5.347  0.121  -0.829 C26  900 18 
900 C27  C27  C  0 1 Y N N 40.974 26.431 16.054 -6.635  -0.306 -0.975 C27  900 19 
900 C28  C28  C  0 1 Y N N 41.696 25.614 15.163 -7.187  -1.234 -0.079 C28  900 20 
900 C29  C29  C  0 1 Y N N 41.593 25.880 13.769 -6.449  -1.731 0.956  C29  900 21 
900 O32  O32  O  0 1 N N N 40.948 26.287 17.444 -7.392  0.172  -1.998 O32  900 22 
900 C33  C33  C  0 1 N N N 41.972 26.880 18.198 -6.773  1.115  -2.876 C33  900 23 
900 O37  O37  O  0 1 N N N 42.465 24.567 15.707 -8.471  -1.644 -0.245 O37  900 24 
900 C38  C38  C  0 1 N N N 43.711 24.960 16.300 -8.977  -2.591 0.698  C38  900 25 
900 C42  C42  C  0 1 N N N 37.243 35.854 12.590 3.766   0.957  -0.074 C42  900 26 
900 N43  N43  N  0 1 N N N 36.556 37.023 12.453 5.065   1.193  0.200  N43  900 27 
900 C44  C44  C  0 1 Y N N 37.119 38.265 12.191 6.012   0.178  0.025  C44  900 28 
900 C45  C45  C  0 1 Y N N 36.821 39.375 13.002 5.875   -0.729 -1.018 C45  900 29 
900 C46  C46  C  0 1 Y N N 37.404 40.630 12.727 6.812   -1.729 -1.189 C46  900 30 
900 C47  C47  C  0 1 Y N N 38.301 40.766 11.616 7.886   -1.828 -0.322 C47  900 31 
900 C48  C48  C  0 1 Y N N 38.622 39.682 10.780 8.025   -0.926 0.717  C48  900 32 
900 C49  C49  C  0 1 Y N N 38.030 38.425 11.066 7.094   0.080  0.890  C49  900 33 
900 CL54 CL54 CL 0 0 N N N 39.014 42.298 11.295 9.061   -3.087 -0.539 CL54 900 34 
900 O55  O55  O  0 1 N N N 38.451 35.819 12.466 3.428   -0.113 -0.543 O55  900 35 
900 H2   H2   H  0 1 N N N 36.165 30.091 14.112 -1.678  3.218  0.333  H2   900 36 
900 H5   H5   H  0 1 N N N 39.091 34.157 13.739 1.656   -0.331 -0.593 H5   900 37 
900 H6   H6   H  0 1 N N N 40.013 32.025 14.627 -0.727  -0.766 -0.854 H6   900 38 
900 H10  H10  H  0 1 N N N 34.257 31.324 13.241 0.146   4.777  0.920  H10  900 39 
900 H11  H11  H  0 1 N N N 33.242 33.413 12.332 2.522   5.223  1.190  H11  900 40 
900 H12  H12  H  0 1 N N N 34.611 35.466 12.041 4.194   3.484  0.737  H12  900 41 
900 H22  H22  H  0 1 N N N 39.818 28.559 10.519 -2.576  -1.806 3.149  H22  900 42 
900 H23  H23  H  0 1 N N N 38.610 29.997 12.129 -1.498  -0.191 1.644  H23  900 43 
900 H26  H26  H  0 1 N N N 39.690 28.121 16.303 -4.931  0.837  -1.523 H26  900 44 
900 H29  H29  H  0 1 N N N 42.116 25.252 13.063 -6.886  -2.446 1.638  H29  900 45 
900 H331 H331 H  0 0 N N N 42.855 27.035 17.560 -7.484  1.416  -3.646 H331 900 46 
900 H332 H332 H  0 0 N N N 41.626 27.849 18.587 -6.462  1.992  -2.307 H332 900 47 
900 H333 H333 H  0 0 N N N 42.238 26.221 19.037 -5.902  0.658  -3.345 H333 900 48 
900 H381 H381 H  0 0 N N N 44.475 25.061 15.515 -8.933  -2.164 1.700  H381 900 49 
900 H382 H382 H  0 0 N N N 43.584 25.924 16.814 -10.011 -2.833 0.452  H382 900 50 
900 H383 H383 H  0 0 N N N 44.029 24.196 17.025 -8.373  -3.497 0.663  H383 900 51 
900 H43  H43  H  0 1 N N N 35.561 36.983 12.549 5.343   2.066  0.518  H43  900 52 
900 H45  H45  H  0 1 N N N 36.145 39.266 13.837 5.036   -0.652 -1.694 H45  900 53 
900 H46  H46  H  0 1 N N N 37.176 41.483 13.349 6.706   -2.434 -2.000 H46  900 54 
900 H48  H48  H  0 1 N N N 39.298 39.803 9.946  8.866   -1.003 1.390  H48  900 55 
900 H49  H49  H  0 1 N N N 38.258 37.575 10.441 7.203   0.784  1.701  H49  900 56 
# 
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 
900 C48  C49  DOUB N N 1  
900 C48  C47  SING Y N 2  
900 C49  C44  SING N N 3  
900 CL54 C47  SING Y N 4  
900 C22  N21  DOUB Y N 5  
900 C22  C23  SING Y N 6  
900 C47  C46  DOUB Y N 7  
900 N21  C20  SING N N 8  
900 C44  N43  SING Y N 9  
900 C44  C45  DOUB N N 10 
900 C12  C11  DOUB Y N 11 
900 C12  C13  SING N N 12 
900 N43  C42  SING Y N 13 
900 O55  C42  DOUB N N 14 
900 C23  C18  DOUB Y N 15 
900 C42  C13  SING Y N 16 
900 C11  C10  SING N N 17 
900 C46  C45  SING Y N 18 
900 C13  C4   DOUB Y N 19 
900 C10  C3   DOUB N N 20 
900 C20  C29  DOUB Y N 21 
900 C20  C19  SING Y N 22 
900 C4   C3   SING Y N 23 
900 C4   C5   SING Y N 24 
900 C3   C2   SING Y N 25 
900 C29  C28  SING Y N 26 
900 C5   C6   DOUB N N 27 
900 C18  C19  SING Y N 28 
900 C18  O17  SING N N 29 
900 C2   C1   DOUB Y N 30 
900 C19  C26  DOUB N N 31 
900 C6   C1   SING N N 32 
900 C1   O17  SING N N 33 
900 C28  O37  SING Y N 34 
900 C28  C27  DOUB Y N 35 
900 C26  C27  SING N N 36 
900 O37  C38  SING N N 37 
900 C27  O32  SING N N 38 
900 O32  C33  SING N N 39 
900 C2   H2   SING N N 40 
900 C5   H5   SING N N 41 
900 C6   H6   SING N N 42 
900 C10  H10  SING N N 43 
900 C11  H11  SING N N 44 
900 C12  H12  SING N N 45 
900 C22  H22  SING N N 46 
900 C23  H23  SING N N 47 
900 C26  H26  SING N N 48 
900 C29  H29  SING Y N 49 
900 C33  H331 SING N N 50 
900 C33  H332 SING Y N 51 
900 C33  H333 SING N N 52 
900 C38  H381 SING Y N 53 
900 C38  H382 SING Y N 54 
900 C38  H383 SING Y N 55 
900 N43  H43  SING N N 56 
900 C45  H45  SING Y N 57 
900 C46  H46  SING N N 58 
900 C48  H48  SING N N 59 
900 C49  H49  SING N N 60 
# 
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 
900 SMILES           ACDLabs              10.04 Clc1ccc(cc1)NC(=O)c5cccc4cc(Oc2c3cc(OC)c(OC)cc3ncc2)ccc45                                                                                                          
900 InChI            InChI                1.02b InChI=1/C28H21ClN2O4/c1-33-26-15-23-24(16-27(26)34-2)30-13-12-25(23)35-20-10-11-21-17(14-20)4-3-5-22(21)28(32)31-19-8-6-18(29)7-9-19/h3-16H,1-2H3,(H,31,32)/f/h31H 
900 InChIKey         InChI                1.02b WUBFAXNVDMCVIO-VJSLDGLSCH                                                                                                                                          
900 SMILES_CANONICAL CACTVS               3.341 COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc5ccc(Cl)cc5)c3)c2cc1OC                                                                                                            
900 SMILES           CACTVS               3.341 COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc5ccc(Cl)cc5)c3)c2cc1OC                                                                                                            
900 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)cccc4C(=O)Nc5ccc(cc5)Cl                                                                                                            
900 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)cccc4C(=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 
900 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide 
900 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-chlorophenyl)-6-(6,7-dimethoxyquinolin-4-yl)oxy-naphthalene-1-carboxamide  
# 
