data_CN7
# 
_chem_comp.id                                    CN7 
_chem_comp.name                                  "7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H36 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-09-28 
_chem_comp.pdbx_modified_date                    2017-09-29 
_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                        548.671 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CN7 
_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        6B4U 
_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 
CN7 C4  C1  C 0 1 Y N N -10.225 17.097 -6.458 -6.295 -1.742 -1.626 C4  CN7 1  
CN7 C5  C2  C 0 1 Y N N -7.278  15.341 -1.105 -0.856 -3.829 1.143  C5  CN7 2  
CN7 C6  C3  C 0 1 Y N N -1.716  15.899 0.819  8.029  0.743  1.986  C6  CN7 3  
CN7 C7  C4  C 0 1 Y N N -2.229  13.925 3.835  9.738  0.222  -1.237 C7  CN7 4  
CN7 C8  C5  C 0 1 Y N N -4.330  15.672 4.039  7.075  -0.202 -1.974 C8  CN7 5  
CN7 C10 C6  C 0 1 Y N N -1.530  14.958 1.807  9.031  0.647  1.069  C10 CN7 6  
CN7 C13 C7  C 0 1 Y N N -11.007 17.096 -5.325 -6.199 -1.932 -0.259 C13 CN7 7  
CN7 C15 C8  C 0 1 Y N N -2.405  14.895 2.870  8.728  0.330  -0.266 C15 CN7 8  
CN7 C17 C9  C 0 1 Y N N -7.660  17.609 -0.506 -0.364 -1.490 0.959  C17 CN7 9  
CN7 C20 C10 C 0 1 Y N N -10.426 16.994 -4.078 -4.966 -2.130 0.327  C20 CN7 10 
CN7 C21 C11 C 0 1 Y N N -7.694  18.833 0.223  0.287  -0.235 1.029  C21 CN7 11 
CN7 C22 C12 C 0 1 Y N N -8.245  17.817 -1.752 -1.618 -1.268 0.359  C22 CN7 12 
CN7 C24 C13 C 0 1 Y N N -8.268  19.782 -0.593 -0.552 0.696  0.502  C24 CN7 13 
CN7 C26 C14 C 0 1 N N N -8.198  20.475 -6.092 -5.673 2.775  0.906  C26 CN7 14 
CN7 C28 C15 C 0 1 N N N -8.126  21.459 -7.250 -6.823 3.498  0.200  C28 CN7 15 
CN7 C1  C16 C 0 1 Y N N -3.085  13.832 4.909  9.406  -0.086 -2.521 C1  CN7 16 
CN7 C2  C17 C 0 1 Y N N -4.139  14.715 5.009  8.079  -0.297 -2.888 C2  CN7 17 
CN7 C3  C18 C 0 1 Y N N -8.860  16.984 -6.344 -5.158 -1.750 -2.413 C3  CN7 18 
CN7 C9  C19 C 0 1 Y N N -7.189  16.346 -0.169 0.004  -2.788 1.342  C9  CN7 19 
CN7 C11 C20 C 0 1 Y N N -8.276  16.879 -5.101 -3.919 -1.948 -1.837 C11 CN7 20 
CN7 C12 C21 C 0 1 Y N N -7.869  15.559 -2.327 -2.097 -3.624 0.559  C12 CN7 21 
CN7 C14 C22 C 0 1 Y N N -2.772  16.784 0.888  6.701  0.533  1.623  C14 CN7 22 
CN7 C16 C23 C 0 1 Y N N -3.461  15.784 2.962  7.378  0.114  -0.640 C16 CN7 23 
CN7 C18 C24 C 0 1 Y N N -9.046  16.897 -3.959 -3.816 -2.139 -0.461 C18 CN7 24 
CN7 C19 C25 C 0 1 Y N N -8.382  16.791 -2.683 -2.488 -2.352 0.164  C19 CN7 25 
CN7 C23 C26 C 0 1 Y N N -3.639  16.735 1.973  6.366  0.222  0.335  C23 CN7 26 
CN7 C25 C27 C 0 1 N N N -8.605  21.148 -0.295 -0.264 2.131  0.381  C25 CN7 27 
CN7 C27 C28 C 0 1 N N N -6.645  21.982 -4.877 -5.781 1.020  -0.755 C27 CN7 28 
CN7 C29 C29 C 0 1 N N N -6.652  22.874 -6.108 -6.930 1.760  -1.445 C29 CN7 29 
CN7 C30 C30 C 0 1 N N N -11.352 16.997 -2.901 -4.862 -2.336 1.817  C30 CN7 30 
CN7 C31 C31 C 0 1 N N N -7.240  19.032 1.618  1.663  0.022  1.588  C31 CN7 31 
CN7 C32 C32 C 0 1 N N N -5.860  19.642 1.773  2.701  -0.114 0.472  C32 CN7 32 
CN7 C33 C33 C 0 1 N N N -9.043  19.910 -2.933 -2.861 0.737  -0.537 C33 CN7 33 
CN7 C34 C34 C 0 1 N N N -7.769  20.243 -3.701 -3.763 1.329  0.548  C34 CN7 34 
CN7 C35 C35 C 0 1 N N N -4.743  18.731 1.304  4.097  0.147  1.039  C35 CN7 35 
CN7 N36 N1  N 0 1 Y N N -8.600  19.151 -1.768 -1.714 0.074  0.090  N36 CN7 36 
CN7 N37 N2  N 0 1 N N N -7.925  21.213 -4.819 -4.912 1.995  -0.080 N37 CN7 37 
CN7 O38 O1  O 0 1 N N N -9.727  21.604 -0.438 0.799  2.573  0.771  O38 CN7 38 
CN7 O39 O2  O 0 1 N N N -6.824  22.047 -7.259 -7.639 2.538  -0.476 O39 CN7 39 
CN7 O40 O3  O 0 1 N N N -7.582  21.861 0.221  -1.179 2.959  -0.162 O40 CN7 40 
CN7 O41 O4  O 0 1 N N N -4.735  17.576 2.141  5.067  0.020  -0.003 O41 CN7 41 
CN7 H1  H1  H 0 1 N N N -10.682 17.186 -7.432 -7.263 -1.591 -2.081 H1  CN7 42 
CN7 H2  H2  H 0 1 N N N -6.877  14.365 -0.876 -0.564 -4.826 1.441  H2  CN7 43 
CN7 H3  H3  H 0 1 N N N -1.031  15.944 -0.015 8.268  0.983  3.011  H3  CN7 44 
CN7 H4  H4  H 0 1 N N N -1.408  13.229 3.747  10.771 0.384  -0.967 H4  CN7 45 
CN7 H5  H5  H 0 1 N N N -5.170  16.347 4.117  6.051  -0.368 -2.273 H5  CN7 46 
CN7 H6  H6  H 0 1 N N N -0.699  14.270 1.749  10.056 0.814  1.367  H6  CN7 47 
CN7 H7  H7  H 0 1 N N N -12.080 17.175 -5.413 -7.091 -1.924 0.351  H7  CN7 48 
CN7 H8  H8  H 0 1 N N N -9.200  20.024 -6.051 -5.016 3.508  1.375  H8  CN7 49 
CN7 H9  H9  H 0 1 N N N -7.446  19.684 -6.230 -6.075 2.107  1.668  H9  CN7 50 
CN7 H10 H10 H 0 1 N N N -8.887  22.243 -7.120 -7.424 4.032  0.936  H10 CN7 51 
CN7 H11 H11 H 0 1 N N N -8.302  20.931 -8.199 -6.418 4.206  -0.523 H11 CN7 52 
CN7 H12 H12 H 0 1 N N N -2.933  13.076 5.665  10.184 -0.167 -3.266 H12 CN7 53 
CN7 H13 H13 H 0 1 N N N -4.815  14.656 5.849  7.843  -0.540 -3.914 H13 CN7 54 
CN7 H14 H14 H 0 1 N N N -8.244  16.978 -7.231 -5.239 -1.601 -3.479 H14 CN7 55 
CN7 H15 H15 H 0 1 N N N -6.763  16.157 0.805  0.968  -2.963 1.794  H15 CN7 56 
CN7 H16 H16 H 0 1 N N N -7.203  16.782 -5.021 -3.032 -1.955 -2.453 H16 CN7 57 
CN7 H17 H17 H 0 1 N N N -7.934  14.742 -3.030 -2.764 -4.460 0.410  H17 CN7 58 
CN7 H18 H18 H 0 1 N N N -2.924  17.511 0.104  5.926  0.615  2.370  H18 CN7 59 
CN7 H19 H19 H 0 1 N N N -5.798  21.282 -4.935 -6.186 0.323  -0.021 H19 CN7 60 
CN7 H20 H20 H 0 1 N N N -6.547  22.602 -3.974 -5.203 0.470  -1.498 H20 CN7 61 
CN7 H21 H21 H 0 1 N N N -5.698  23.417 -6.179 -6.529 2.417  -2.216 H21 CN7 62 
CN7 H22 H22 H 0 1 N N N -7.480  23.595 -6.041 -7.608 1.037  -1.899 H22 CN7 63 
CN7 H23 H23 H 0 1 N N N -11.648 15.964 -2.664 -4.937 -3.400 2.043  H23 CN7 64 
CN7 H24 H24 H 0 1 N N N -10.841 17.440 -2.034 -3.904 -1.956 2.170  H24 CN7 65 
CN7 H25 H25 H 0 1 N N N -12.247 17.589 -3.141 -5.671 -1.801 2.315  H25 CN7 66 
CN7 H26 H26 H 0 1 N N N -7.962  19.694 2.118  1.704  1.030  2.001  H26 CN7 67 
CN7 H27 H27 H 0 1 N N N -7.235  18.051 2.116  1.877  -0.702 2.374  H27 CN7 68 
CN7 H28 H28 H 0 1 N N N -5.698  19.873 2.836  2.659  -1.122 0.059  H28 CN7 69 
CN7 H29 H29 H 0 1 N N N -5.822  20.571 1.186  2.486  0.610  -0.314 H29 CN7 70 
CN7 H30 H30 H 0 1 N N N -9.557  20.831 -2.621 -3.425 0.012  -1.123 H30 CN7 71 
CN7 H31 H31 H 0 1 N N N -9.720  19.304 -3.553 -2.506 1.535  -1.190 H31 CN7 72 
CN7 H32 H32 H 0 1 N N N -7.372  19.306 -4.119 -4.117 0.531  1.201  H32 CN7 73 
CN7 H33 H33 H 0 1 N N N -7.044  20.663 -2.988 -3.198 2.055  1.134  H33 CN7 74 
CN7 H34 H34 H 0 1 N N N -4.918  18.434 0.259  4.139  1.155  1.453  H34 CN7 75 
CN7 H35 H35 H 0 1 N N N -3.778  19.254 1.380  4.312  -0.577 1.825  H35 CN7 76 
CN7 H37 H37 H 0 1 N N N -7.883  22.735 0.439  -0.945 3.895  -0.221 H37 CN7 77 
# 
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 
CN7 O39 C28 SING N N 1  
CN7 O39 C29 SING N N 2  
CN7 C28 C26 SING N N 3  
CN7 C4  C3  DOUB Y N 4  
CN7 C4  C13 SING Y N 5  
CN7 C3  C11 SING Y N 6  
CN7 C29 C27 SING N N 7  
CN7 C26 N37 SING N N 8  
CN7 C13 C20 DOUB Y N 9  
CN7 C11 C18 DOUB Y N 10 
CN7 C27 N37 SING N N 11 
CN7 N37 C34 SING N N 12 
CN7 C20 C18 SING Y N 13 
CN7 C20 C30 SING N N 14 
CN7 C18 C19 SING N N 15 
CN7 C34 C33 SING N N 16 
CN7 C33 N36 SING N N 17 
CN7 C19 C12 DOUB Y N 18 
CN7 C19 C22 SING Y N 19 
CN7 C12 C5  SING Y N 20 
CN7 N36 C22 SING Y N 21 
CN7 N36 C24 SING Y N 22 
CN7 C22 C17 DOUB Y N 23 
CN7 C5  C9  DOUB Y N 24 
CN7 C24 C25 SING N N 25 
CN7 C24 C21 DOUB Y N 26 
CN7 C17 C9  SING Y N 27 
CN7 C17 C21 SING Y N 28 
CN7 O38 C25 DOUB N N 29 
CN7 C25 O40 SING N N 30 
CN7 C21 C31 SING N N 31 
CN7 C6  C14 DOUB Y N 32 
CN7 C6  C10 SING Y N 33 
CN7 C14 C23 SING Y N 34 
CN7 C35 C32 SING N N 35 
CN7 C35 O41 SING N N 36 
CN7 C31 C32 SING N N 37 
CN7 C10 C15 DOUB Y N 38 
CN7 C23 O41 SING N N 39 
CN7 C23 C16 DOUB Y N 40 
CN7 C15 C16 SING Y N 41 
CN7 C15 C7  SING Y N 42 
CN7 C16 C8  SING Y N 43 
CN7 C7  C1  DOUB Y N 44 
CN7 C8  C2  DOUB Y N 45 
CN7 C1  C2  SING Y N 46 
CN7 C4  H1  SING N N 47 
CN7 C5  H2  SING N N 48 
CN7 C6  H3  SING N N 49 
CN7 C7  H4  SING N N 50 
CN7 C8  H5  SING N N 51 
CN7 C10 H6  SING N N 52 
CN7 C13 H7  SING N N 53 
CN7 C26 H8  SING N N 54 
CN7 C26 H9  SING N N 55 
CN7 C28 H10 SING N N 56 
CN7 C28 H11 SING N N 57 
CN7 C1  H12 SING N N 58 
CN7 C2  H13 SING N N 59 
CN7 C3  H14 SING N N 60 
CN7 C9  H15 SING N N 61 
CN7 C11 H16 SING N N 62 
CN7 C12 H17 SING N N 63 
CN7 C14 H18 SING N N 64 
CN7 C27 H19 SING N N 65 
CN7 C27 H20 SING N N 66 
CN7 C29 H21 SING N N 67 
CN7 C29 H22 SING N N 68 
CN7 C30 H23 SING N N 69 
CN7 C30 H24 SING N N 70 
CN7 C30 H25 SING N N 71 
CN7 C31 H26 SING N N 72 
CN7 C31 H27 SING N N 73 
CN7 C32 H28 SING N N 74 
CN7 C32 H29 SING N N 75 
CN7 C33 H30 SING N N 76 
CN7 C33 H31 SING N N 77 
CN7 C34 H32 SING N N 78 
CN7 C34 H33 SING N N 79 
CN7 C35 H34 SING N N 80 
CN7 C35 H35 SING N N 81 
CN7 O40 H37 SING N N 82 
# 
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 
CN7 SMILES           ACDLabs              12.01 "c1ccc(c(c1)C)c2c5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5CCN6CCOCC6"                                                                                                                                
CN7 InChI            InChI                1.03  "InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)" 
CN7 InChIKey         InChI                1.03  ZFODCXXHTZVRJL-UHFFFAOYSA-N                                                                                                                                                                         
CN7 SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1c2cccc3c(CCCOc4cccc5ccccc45)c(n(CCN6CCOCC6)c23)C(O)=O"                                                                                                                                    
CN7 SMILES           CACTVS               3.385 "Cc1ccccc1c2cccc3c(CCCOc4cccc5ccccc45)c(n(CCN6CCOCC6)c23)C(O)=O"                                                                                                                                    
CN7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CCN6CCOCC6"                                                                                                                                      
CN7 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CCN6CCOCC6"                                                                                                                                      
# 
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 
CN7 "SYSTEMATIC NAME" ACDLabs              12.01 "7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid" 
CN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CN7 "Create component" 2017-09-28 RCSB 
CN7 "Initial release"  2017-10-04 RCSB 
# 
