data_CMF # _chem_comp.id CMF _chem_comp.name "3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-06 _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 446.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CMF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BRK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CMF C24 C24 C 0 1 N N N 25.330 8.857 4.903 0.750 -1.557 -4.581 C24 CMF 1 CMF C26 C26 C 0 1 N N N 25.585 7.698 3.905 -0.202 -1.412 -5.773 C26 CMF 2 CMF O4 O4 O 0 1 N N N 25.724 8.005 2.455 0.116 -0.225 -6.498 O4 CMF 3 CMF C27 C27 C 0 1 N N N 25.693 9.408 1.996 -0.226 0.890 -5.679 C27 CMF 4 CMF C25 C25 C 0 1 N N N 25.153 10.430 3.012 0.718 0.958 -4.479 C25 CMF 5 CMF N2 N2 N 0 1 N N N 25.783 10.118 4.309 0.661 -0.331 -3.770 N2 CMF 6 CMF C23 C23 C 0 1 N N N 26.746 10.900 4.839 0.526 -0.387 -2.430 C23 CMF 7 CMF O3 O3 O 0 1 N N N 27.087 11.929 4.249 0.476 -1.462 -1.870 O3 CMF 8 CMF C22 C22 C 0 1 N N N 27.423 10.536 6.176 0.438 0.885 -1.627 C22 CMF 9 CMF N1 N1 N 0 1 Y N N 28.554 11.429 6.507 0.297 0.557 -0.206 N1 CMF 10 CMF C1 C1 C 0 1 Y N N 29.778 11.319 5.999 1.335 0.384 0.684 C1 CMF 11 CMF C6 C6 C 0 1 Y N N 30.354 10.425 5.086 2.714 0.458 0.559 C6 CMF 12 CMF C5 C5 C 0 1 Y N N 31.697 10.581 4.761 3.522 0.222 1.670 C5 CMF 13 CMF C8 C8 C 0 1 N N N 32.397 9.634 3.794 4.988 0.295 1.540 C8 CMF 14 CMF O2 O2 O 0 1 N N N 31.772 8.727 3.269 5.491 0.554 0.465 O2 CMF 15 CMF O1 O1 O 0 1 N N N 33.603 9.748 3.574 5.772 0.073 2.614 O1 CMF 16 CMF C4 C4 C 0 1 Y N N 32.453 11.592 5.346 2.944 -0.077 2.914 C4 CMF 17 CMF C3 C3 C 0 1 Y N N 31.882 12.472 6.251 1.592 -0.146 3.047 C3 CMF 18 CMF C2 C2 C 0 1 Y N N 30.544 12.344 6.572 0.765 0.082 1.937 C2 CMF 19 CMF C7 C7 C 0 1 Y N N 29.716 13.050 7.427 -0.639 0.082 1.759 C7 CMF 20 CMF C16 C16 C 0 1 N N N 30.119 14.267 8.302 -1.669 -0.190 2.824 C16 CMF 21 CMF C17 C17 C 0 1 N N N 30.869 15.331 7.510 -1.457 -1.594 3.391 C17 CMF 22 CMF C20 C20 C 0 1 N N N 31.428 16.428 8.418 -2.503 -1.871 4.473 C20 CMF 23 CMF C21 C21 C 0 1 N N N 32.388 15.866 9.476 -2.361 -0.841 5.595 C21 CMF 24 CMF C19 C19 C 0 1 N N N 31.580 14.886 10.323 -2.574 0.563 5.028 C19 CMF 25 CMF C18 C18 C 0 1 N N N 31.004 13.755 9.447 -1.528 0.840 3.946 C18 CMF 26 CMF C9 C9 C 0 1 Y N N 28.473 12.462 7.354 -0.892 0.372 0.457 C9 CMF 27 CMF C10 C10 C 0 1 Y N N 27.366 12.854 8.070 -2.236 0.471 -0.151 C10 CMF 28 CMF C11 C11 C 0 1 Y N N 27.436 12.950 9.469 -2.592 -0.371 -1.205 C11 CMF 29 CMF C12 C12 C 0 1 Y N N 26.314 13.326 10.223 -3.847 -0.273 -1.768 C12 CMF 30 CMF C13 C13 C 0 1 Y N N 25.104 13.551 9.573 -4.752 0.658 -1.290 C13 CMF 31 CMF C14 C14 C 0 1 Y N N 25.038 13.449 8.175 -4.405 1.496 -0.246 C14 CMF 32 CMF C15 C15 C 0 1 Y N N 26.163 13.092 7.428 -3.155 1.404 0.330 C15 CMF 33 CMF H241 1H24 H 0 0 N N N 25.796 8.668 5.898 1.771 -1.687 -4.940 H241 CMF 34 CMF H242 2H24 H 0 0 N N N 24.266 8.904 5.233 0.459 -2.418 -3.980 H242 CMF 35 CMF H261 1H26 H 0 0 N N N 24.784 6.933 4.033 -0.099 -2.277 -6.428 H261 CMF 36 CMF H262 2H26 H 0 0 N N N 26.485 7.131 4.238 -1.228 -1.351 -5.411 H262 CMF 37 CMF H271 1H27 H 0 0 N N N 25.123 9.483 1.041 -0.141 1.808 -6.261 H271 CMF 38 CMF H272 2H27 H 0 0 N N N 26.706 9.717 1.647 -1.250 0.779 -5.324 H272 CMF 39 CMF H251 1H25 H 0 0 N N N 25.305 11.488 2.694 0.408 1.761 -3.811 H251 CMF 40 CMF H252 2H25 H 0 0 N N N 24.039 10.455 3.060 1.737 1.136 -4.823 H252 CMF 41 CMF H221 1H22 H 0 0 N N N 27.742 9.468 6.184 -0.426 1.461 -1.955 H221 CMF 42 CMF H222 2H22 H 0 0 N N N 26.679 10.509 7.006 1.344 1.472 -1.777 H222 CMF 43 CMF H6 H6 H 0 1 N N N 29.755 9.616 4.635 3.160 0.689 -0.396 H6 CMF 44 CMF H1 H1 H 0 1 N N N 34.039 9.158 2.971 6.734 0.121 2.529 H1 CMF 45 CMF H4 H4 H 0 1 N N N 33.520 11.694 5.086 3.578 -0.254 3.770 H4 CMF 46 CMF H3 H3 H 0 1 N N N 32.491 13.268 6.712 1.155 -0.378 4.007 H3 CMF 47 CMF H16 H16 H 0 1 N N N 29.197 14.722 8.734 -2.667 -0.120 2.390 H16 CMF 48 CMF H171 1H17 H 0 0 N N N 30.232 15.759 6.701 -1.557 -2.328 2.592 H171 CMF 49 CMF H172 2H17 H 0 0 N N N 31.670 14.878 6.880 -0.459 -1.664 3.825 H172 CMF 50 CMF H201 1H20 H 0 0 N N N 30.609 17.020 8.889 -3.501 -1.802 4.039 H201 CMF 51 CMF H202 2H20 H 0 0 N N N 31.911 17.238 7.823 -2.351 -2.872 4.877 H202 CMF 52 CMF H211 1H21 H 0 0 N N N 32.892 16.657 10.078 -3.107 -1.039 6.365 H211 CMF 53 CMF H212 2H21 H 0 0 N N N 33.310 15.415 9.039 -1.364 -0.911 6.028 H212 CMF 54 CMF H191 1H19 H 0 0 N N N 32.178 14.485 11.175 -3.572 0.632 4.594 H191 CMF 55 CMF H192 2H19 H 0 0 N N N 30.783 15.403 10.906 -2.473 1.297 5.827 H192 CMF 56 CMF H181 1H18 H 0 0 N N N 31.819 13.102 9.057 -0.530 0.770 4.380 H181 CMF 57 CMF H182 2H18 H 0 0 N N N 30.455 13.011 10.070 -1.679 1.841 3.542 H182 CMF 58 CMF H11 H11 H 0 1 N N N 28.386 12.727 9.983 -1.886 -1.098 -1.579 H11 CMF 59 CMF H12 H12 H 0 1 N N N 26.390 13.442 11.317 -4.124 -0.924 -2.583 H12 CMF 60 CMF H13 H13 H 0 1 N N N 24.202 13.808 10.153 -5.734 0.731 -1.735 H13 CMF 61 CMF H14 H14 H 0 1 N N N 24.085 13.653 7.659 -5.116 2.222 0.121 H14 CMF 62 CMF H15 H15 H 0 1 N N N 26.093 13.000 6.331 -2.886 2.059 1.145 H15 CMF 63 # 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 CMF C24 C26 SING N N 1 CMF C24 N2 SING N N 2 CMF C24 H241 SING N N 3 CMF C24 H242 SING N N 4 CMF C26 O4 SING N N 5 CMF C26 H261 SING N N 6 CMF C26 H262 SING N N 7 CMF O4 C27 SING N N 8 CMF C27 C25 SING N N 9 CMF C27 H271 SING N N 10 CMF C27 H272 SING N N 11 CMF C25 N2 SING N N 12 CMF C25 H251 SING N N 13 CMF C25 H252 SING N N 14 CMF N2 C23 SING N N 15 CMF C23 O3 DOUB N N 16 CMF C23 C22 SING N N 17 CMF C22 N1 SING N N 18 CMF C22 H221 SING N N 19 CMF C22 H222 SING N N 20 CMF N1 C1 SING Y N 21 CMF N1 C9 SING Y N 22 CMF C1 C6 DOUB Y N 23 CMF C1 C2 SING Y N 24 CMF C6 C5 SING Y N 25 CMF C6 H6 SING N N 26 CMF C5 C8 SING N N 27 CMF C5 C4 DOUB Y N 28 CMF C8 O2 DOUB N N 29 CMF C8 O1 SING N N 30 CMF O1 H1 SING N N 31 CMF C4 C3 SING Y N 32 CMF C4 H4 SING N N 33 CMF C3 C2 DOUB Y N 34 CMF C3 H3 SING N N 35 CMF C2 C7 SING Y N 36 CMF C7 C16 SING N N 37 CMF C7 C9 DOUB Y N 38 CMF C16 C17 SING N N 39 CMF C16 C18 SING N N 40 CMF C16 H16 SING N N 41 CMF C17 C20 SING N N 42 CMF C17 H171 SING N N 43 CMF C17 H172 SING N N 44 CMF C20 C21 SING N N 45 CMF C20 H201 SING N N 46 CMF C20 H202 SING N N 47 CMF C21 C19 SING N N 48 CMF C21 H211 SING N N 49 CMF C21 H212 SING N N 50 CMF C19 C18 SING N N 51 CMF C19 H191 SING N N 52 CMF C19 H192 SING N N 53 CMF C18 H181 SING N N 54 CMF C18 H182 SING N N 55 CMF C9 C10 SING Y N 56 CMF C10 C11 DOUB Y N 57 CMF C10 C15 SING Y N 58 CMF C11 C12 SING Y N 59 CMF C11 H11 SING N N 60 CMF C12 C13 DOUB Y N 61 CMF C12 H12 SING N N 62 CMF C13 C14 SING Y N 63 CMF C13 H13 SING N N 64 CMF C14 C15 DOUB Y N 65 CMF C14 H14 SING N N 66 CMF C15 H15 SING N N 67 # 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 CMF SMILES ACDLabs 10.04 "O=C(N1CCOCC1)Cn4c2cc(C(=O)O)ccc2c(c4c3ccccc3)C5CCCCC5" CMF SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5" CMF SMILES CACTVS 3.341 "OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5" CMF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5" CMF SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5" CMF InChI InChI 1.03 "InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)" CMF InChIKey InChI 1.03 ZKEZEXYKYHYIMQ-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 CMF "SYSTEMATIC NAME" ACDLabs 10.04 "3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid" CMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-cyclohexyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-2-phenyl-indole-6-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 CMF "Create component" 2005-05-06 EBI CMF "Modify aromatic_flag" 2011-06-04 RCSB CMF "Modify descriptor" 2011-06-04 RCSB #