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                    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                        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 Y N 1  
887 O33 C28  SING Y N 2  
887 O32 C27  SING Y 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 N N 8  
887 C26 C19  DOUB Y N 9  
887 C20 C19  SING N N 10 
887 C20 N21  SING Y N 11 
887 C19 C18  SING Y N 12 
887 N21 C22  DOUB N N 13 
887 C18 O17  SING Y N 14 
887 C18 C23  DOUB N N 15 
887 C22 C23  SING Y N 16 
887 O17 C1   SING N N 17 
887 C2  C1   DOUB N N 18 
887 C2  C3   SING N N 19 
887 C1  C6   SING N 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 N N 27 
887 C12 C13  SING N N 28 
887 C13 C42  SING Y N 29 
887 C42 O45  DOUB N N 30 
887 C42 N43  SING Y N 31 
887 N43 C44  SING Y N 32 
887 C44 C46  SING Y N 33 
887 C44 C47  SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h27H 
887 InChIKey         InChI                1.02b ZATGFXTWDKIEKC-LELJVTLKCP                                                                                                                                         
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                                                                                                                  
# 
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  
# 
