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 #