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 2011-06-04 _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 Y N 1 900 C48 C47 SING Y N 2 900 C49 C44 SING Y N 3 900 CL54 C47 SING N 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 Y N 8 900 C44 N43 SING N N 9 900 C44 C45 DOUB Y N 10 900 C12 C11 DOUB Y N 11 900 C12 C13 SING Y N 12 900 N43 C42 SING N N 13 900 O55 C42 DOUB N N 14 900 C23 C18 DOUB Y N 15 900 C42 C13 SING N N 16 900 C11 C10 SING Y N 17 900 C46 C45 SING Y N 18 900 C13 C4 DOUB Y N 19 900 C10 C3 DOUB Y 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 Y 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 Y N 31 900 C6 C1 SING Y N 32 900 C1 O17 SING N N 33 900 C28 O37 SING N N 34 900 C28 C27 DOUB Y N 35 900 C26 C27 SING Y 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 N N 49 900 C33 H331 SING N N 50 900 C33 H332 SING N N 51 900 C33 H333 SING N N 52 900 C38 H381 SING N N 53 900 C38 H382 SING N N 54 900 C38 H383 SING N N 55 900 N43 H43 SING N N 56 900 C45 H45 SING N 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 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" 900 InChI InChI 1.03 "InChI=1S/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)" 900 InChIKey InChI 1.03 WUBFAXNVDMCVIO-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 900 "Create component" 2007-11-02 RCSB 900 "Modify aromatic_flag" 2011-06-04 RCSB 900 "Modify descriptor" 2011-06-04 RCSB #