data_887 # _chem_comp.id 887 _chem_comp.name "N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 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 414.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 887 _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 3B8R _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 887 C1 C1 C 0 1 Y N N -2.305 38.257 67.422 0.167 0.846 -0.060 C1 887 1 887 C2 C2 C 0 1 Y N N -3.674 38.595 67.200 0.808 1.741 0.748 C2 887 2 887 C3 C3 C 0 1 Y N N -4.568 38.687 68.309 2.208 1.697 0.859 C3 887 3 887 C4 C4 C 0 1 Y N N -4.094 38.449 69.667 2.932 0.723 0.130 C4 887 4 887 C5 C5 C 0 1 Y N N -2.698 38.103 69.847 2.242 -0.180 -0.691 C5 887 5 887 C6 C6 C 0 1 Y N N -1.827 38.013 68.741 0.885 -0.114 -0.778 C6 887 6 887 C10 C10 C 0 1 Y N N -5.930 39.031 68.067 2.901 2.603 1.681 C10 887 7 887 C11 C11 C 0 1 Y N N -6.830 39.133 69.147 4.259 2.543 1.774 C11 887 8 887 C12 C12 C 0 1 Y N N -6.393 38.904 70.478 4.986 1.595 1.066 C12 887 9 887 C13 C13 C 0 1 Y N N -5.032 38.556 70.776 4.345 0.680 0.243 C13 887 10 887 O17 O17 O 0 1 N N N -1.417 38.157 66.359 -1.188 0.886 -0.162 O17 887 11 887 C18 C18 C 0 1 Y N N -0.647 39.290 65.991 -1.895 -0.155 0.342 C18 887 12 887 C19 C19 C 0 1 Y N N 0.420 39.096 65.066 -3.293 -0.243 0.158 C19 887 13 887 C20 C20 C 0 1 Y N N 1.235 40.214 64.656 -3.988 -1.351 0.703 C20 887 14 887 N21 N21 N 0 1 Y N N 0.953 41.471 65.176 -3.319 -2.291 1.380 N21 887 15 887 C22 C22 C 0 1 Y N N -0.060 41.672 66.058 -2.021 -2.219 1.558 C22 887 16 887 C23 C23 C 0 1 Y N N -0.886 40.619 66.493 -1.269 -1.168 1.048 C23 887 17 887 C26 C26 C 0 1 Y N N 0.690 37.791 64.544 -3.997 0.742 -0.551 C26 887 18 887 C27 C27 C 0 1 Y N N 1.758 37.574 63.615 -5.348 0.624 -0.710 C27 887 19 887 C28 C28 C 0 1 Y N N 2.579 38.690 63.200 -6.038 -0.471 -0.171 C28 887 20 887 C29 C29 C 0 1 Y N N 2.293 40.000 63.736 -5.378 -1.443 0.522 C29 887 21 887 O32 O32 O 0 1 N N N 1.923 36.235 63.159 -6.030 1.579 -1.396 O32 887 22 887 O33 O33 O 0 1 N N N 3.626 38.448 62.285 -7.383 -0.565 -0.343 O33 887 23 887 C34 C34 C 0 1 N N N 4.087 39.525 61.466 -8.032 -1.703 0.229 C34 887 24 887 C38 C38 C 0 1 N N N 1.814 35.164 64.081 -5.270 2.670 -1.920 C38 887 25 887 C42 C42 C 0 1 N N N -4.644 38.339 72.207 5.123 -0.324 -0.505 C42 887 26 887 N43 N43 N 0 1 N N N -5.616 37.768 72.997 6.449 -0.442 -0.296 N43 887 27 887 C44 C44 C 0 1 N N N -5.423 37.504 74.391 7.222 -1.439 -1.040 C44 887 28 887 O45 O45 O 0 1 N N N -3.547 38.657 72.667 4.568 -1.045 -1.312 O45 887 29 887 C46 C46 C 0 1 N N N -5.685 38.873 74.985 8.717 -1.176 -1.230 C46 887 30 887 C47 C47 C 0 1 N N N -6.476 37.676 75.387 8.249 -2.262 -0.260 C47 887 31 887 H2 H2 H 0 1 N N N -4.032 38.780 66.198 0.243 2.479 1.299 H2 887 32 887 H5 H5 H 0 1 N N N -2.320 37.912 70.840 2.785 -0.927 -1.252 H5 887 33 887 H6 H6 H 0 1 N N N -0.789 37.757 68.896 0.357 -0.812 -1.411 H6 887 34 887 H10 H10 H 0 1 N N N -6.271 39.213 67.059 2.355 3.349 2.240 H10 887 35 887 H11 H11 H 0 1 N N N -7.863 39.388 68.960 4.780 3.245 2.409 H11 887 36 887 H12 H12 H 0 1 N N N -7.102 38.994 71.287 6.062 1.569 1.156 H12 887 37 887 H22 H22 H 0 1 N N N -0.237 42.668 66.436 -1.522 -3.001 2.111 H22 887 38 887 H23 H23 H 0 1 N N N -1.687 40.804 67.193 -0.201 -1.138 1.207 H23 887 39 887 H26 H26 H 0 1 N N N 0.079 36.957 64.856 -3.473 1.588 -0.969 H26 887 40 887 H29 H29 H 0 1 N N N 2.900 40.838 63.428 -5.923 -2.281 0.931 H29 887 41 887 H341 H341 H 0 0 N N N 4.205 40.429 62.081 -7.873 -1.708 1.307 H341 887 42 887 H342 H342 H 0 0 N N N 5.055 39.257 61.019 -9.100 -1.656 0.019 H342 887 43 887 H343 H343 H 0 0 N N N 3.355 39.718 60.668 -7.617 -2.613 -0.204 H343 887 44 887 H381 H381 H 0 0 N N N 1.786 34.210 63.534 -4.776 3.194 -1.102 H381 887 45 887 H382 H382 H 0 0 N N N 2.681 35.173 64.757 -4.520 2.290 -2.614 H382 887 46 887 H383 H383 H 0 0 N N N 0.890 35.278 64.667 -5.934 3.358 -2.444 H383 887 47 887 H43 H43 H 0 1 N N N -6.493 37.528 72.580 6.891 0.134 0.347 H43 887 48 887 H44 H44 H 0 1 N N N -4.710 36.669 74.321 6.691 -1.936 -1.852 H44 887 49 887 H461 H461 H 0 0 N N N -5.047 39.560 75.560 9.170 -1.500 -2.168 H461 887 50 887 H462 H462 H 0 0 N N N -5.893 39.886 74.610 9.125 -0.261 -0.802 H462 887 51 887 H471 H471 H 0 0 N N N -7.557 37.487 75.310 8.350 -2.061 0.807 H471 887 52 887 H472 H472 H 0 0 N N N -6.728 37.195 76.344 8.394 -3.300 -0.558 H472 887 53 # 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 887 C34 O33 SING N N 1 887 O33 C28 SING N N 2 887 O32 C27 SING N N 3 887 O32 C38 SING N N 4 887 C28 C27 DOUB Y N 5 887 C28 C29 SING Y N 6 887 C27 C26 SING Y N 7 887 C29 C20 DOUB Y N 8 887 C26 C19 DOUB Y N 9 887 C20 C19 SING Y N 10 887 C20 N21 SING Y N 11 887 C19 C18 SING Y N 12 887 N21 C22 DOUB Y N 13 887 C18 O17 SING N N 14 887 C18 C23 DOUB Y N 15 887 C22 C23 SING Y N 16 887 O17 C1 SING N N 17 887 C2 C1 DOUB Y N 18 887 C2 C3 SING Y N 19 887 C1 C6 SING Y N 20 887 C10 C3 DOUB Y N 21 887 C10 C11 SING Y N 22 887 C3 C4 SING Y N 23 887 C6 C5 DOUB Y N 24 887 C11 C12 DOUB Y N 25 887 C4 C5 SING Y N 26 887 C4 C13 DOUB Y N 27 887 C12 C13 SING Y N 28 887 C13 C42 SING N N 29 887 C42 O45 DOUB N N 30 887 C42 N43 SING N N 31 887 N43 C44 SING N N 32 887 C44 C46 SING N N 33 887 C44 C47 SING N N 34 887 C46 C47 SING N N 35 887 C2 H2 SING N N 36 887 C5 H5 SING N N 37 887 C6 H6 SING N N 38 887 C10 H10 SING N N 39 887 C11 H11 SING N N 40 887 C12 H12 SING N N 41 887 C22 H22 SING N N 42 887 C23 H23 SING N N 43 887 C26 H26 SING N N 44 887 C29 H29 SING N N 45 887 C34 H341 SING N N 46 887 C34 H342 SING N N 47 887 C34 H343 SING N N 48 887 C38 H381 SING N N 49 887 C38 H382 SING N N 50 887 C38 H383 SING N N 51 887 N43 H43 SING N N 52 887 C44 H44 SING N N 53 887 C46 H461 SING N N 54 887 C46 H462 SING N N 55 887 C47 H471 SING N N 56 887 C47 H472 SING N N 57 # 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 887 SMILES ACDLabs 10.04 "O=C(NC1CC1)c5cccc4cc(Oc2c3cc(OC)c(OC)cc3ncc2)ccc45" 887 SMILES_CANONICAL CACTVS 3.341 "COc1cc2nccc(Oc3ccc4c(cccc4C(=O)NC5CC5)c3)c2cc1OC" 887 SMILES CACTVS 3.341 "COc1cc2nccc(Oc3ccc4c(cccc4C(=O)NC5CC5)c3)c2cc1OC" 887 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)cccc4C(=O)NC5CC5" 887 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)cccc4C(=O)NC5CC5" 887 InChI InChI 1.03 "InChI=1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)" 887 InChIKey InChI 1.03 ZATGFXTWDKIEKC-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 887 "SYSTEMATIC NAME" ACDLabs 10.04 "N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide" 887 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-cyclopropyl-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 887 "Create component" 2007-11-02 RCSB 887 "Modify aromatic_flag" 2011-06-04 RCSB 887 "Modify descriptor" 2011-06-04 RCSB #