data_72K # _chem_comp.id 72K _chem_comp.name "4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-16 _chem_comp.pdbx_modified_date 2017-08-18 _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 491.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72K _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 5LQ9 _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 72K C18 C1 C 0 1 Y N N 12.596 14.287 27.829 8.541 1.456 1.321 C18 72K 1 72K C20 C2 C 0 1 Y N N 13.246 14.087 26.627 8.663 2.032 0.058 C20 72K 2 72K C27 C3 C 0 1 Y N N 4.871 15.324 26.112 2.245 -3.452 0.973 C27 72K 3 72K C14 C4 C 0 1 Y N N 11.218 14.331 27.856 7.478 0.662 1.626 C14 72K 4 72K C28 C5 C 0 1 Y N N 6.238 15.178 26.119 3.367 -2.674 0.733 C28 72K 5 72K C3 C6 C 0 1 Y N N 0.502 12.487 24.097 -3.209 -3.181 -0.424 C3 72K 6 72K C16 C7 C 0 1 Y N N 12.505 13.929 25.474 7.726 1.819 -0.905 C16 72K 7 72K C24 C8 C 0 1 Y N N 4.055 14.389 25.512 0.987 -2.989 0.656 C24 72K 8 72K C2 C9 C 0 1 Y N N 1.840 12.765 23.904 -1.912 -2.760 -0.478 C2 72K 9 72K C13 C10 C 0 1 Y N N 9.098 14.225 26.738 5.376 -0.389 0.936 C13 72K 10 72K C6 C11 C 0 1 Y N N 2.414 10.724 25.041 -2.599 -0.500 0.010 C6 72K 11 72K C19 C12 C 0 1 Y N N 9.093 13.882 24.423 4.637 0.028 -1.323 C19 72K 12 72K C11 C13 C 0 1 Y N N 10.483 14.179 26.697 6.488 0.425 0.658 C11 72K 13 72K C23 C14 C 0 1 Y N N 6.083 13.157 24.936 1.956 -0.923 -0.150 C23 72K 14 72K C21 C15 C 0 1 Y N N 6.897 14.115 25.539 3.239 -1.411 0.174 C21 72K 15 72K C17 C16 C 0 1 Y N N 8.360 14.063 25.574 4.439 -0.577 -0.070 C17 72K 16 72K C4 C17 C 0 1 Y N N 0.133 11.344 24.776 -4.233 -2.268 -0.152 C4 72K 17 72K C12 C18 C 0 1 Y N N 11.121 13.975 25.484 6.613 1.005 -0.630 C12 72K 18 72K C22 C19 C 0 1 Y N N 4.701 13.314 24.935 0.828 -1.729 0.089 C22 72K 19 72K C1 C20 C 0 1 Y N N 2.791 11.878 24.378 -1.596 -1.420 -0.262 C1 72K 20 72K C5 C21 C 0 1 Y N N 1.072 10.440 25.261 -3.920 -0.917 0.073 C5 72K 21 72K C25 C22 C 0 1 Y N N 6.270 11.927 24.249 1.487 0.290 -0.706 C25 72K 22 72K C8 C23 C 0 1 N N N -1.310 11.079 25.020 -5.633 -2.721 -0.100 C8 72K 23 72K C30 C24 C 0 1 N N N 2.068 8.576 27.769 -4.625 2.052 -0.947 C30 72K 24 72K C34 C25 C 0 1 N N N 0.647 6.971 26.555 -5.663 2.116 1.324 C34 72K 25 72K C31 C26 C 0 1 N N N 2.861 7.423 28.357 -4.298 3.543 -0.840 C31 72K 26 72K C33 C27 C 0 1 N N N 1.399 5.819 27.213 -5.335 3.606 1.432 C33 72K 27 72K C29 C28 C 0 1 N N N 1.508 8.232 26.401 -4.616 1.425 0.448 C29 72K 28 72K C32 C29 C 0 1 N N N 1.978 6.205 28.560 -5.345 4.233 0.036 C32 72K 29 72K C36 C30 C 0 1 N N N 7.537 11.223 23.939 2.346 1.456 -1.122 C36 72K 30 72K N15 N1 N 0 1 Y N N 10.429 13.827 24.344 5.679 0.782 -1.561 N15 72K 31 72K N26 N2 N 0 1 Y N N 5.111 11.373 23.867 0.189 0.232 -0.800 N26 72K 32 72K N10 N3 N 0 1 Y N N 4.159 12.231 24.281 -0.266 -1.002 -0.319 N10 72K 33 72K N9 N4 N 0 1 N N N -2.212 11.500 24.076 -5.943 -3.990 -0.432 N9 72K 34 72K N7 N5 N 0 1 N N N 0.593 9.290 25.952 -4.929 -0.002 0.345 N7 72K 35 72K O37 O1 O 0 1 N N N -1.624 10.548 26.078 -6.510 -1.950 0.241 O37 72K 36 72K O35 O2 O 0 1 N N N 2.796 5.122 29.011 -5.039 5.625 0.137 O35 72K 37 72K H1 H1 H 0 1 N N N 13.162 14.408 28.741 9.302 1.638 2.066 H1 72K 38 72K H2 H2 H 0 1 N N N 14.325 14.055 26.590 9.516 2.658 -0.160 H2 72K 39 72K H3 H3 H 0 1 N N N 4.428 16.188 26.586 2.359 -4.433 1.409 H3 72K 40 72K H4 H4 H 0 1 N N N 10.707 14.486 28.795 7.396 0.218 2.607 H4 72K 41 72K H5 H5 H 0 1 N N N 6.829 15.939 26.606 4.347 -3.053 0.984 H5 72K 42 72K H6 H6 H 0 1 N N N -0.252 13.161 23.718 -3.446 -4.221 -0.597 H6 72K 43 72K H7 H7 H 0 1 N N N 13.018 13.765 24.538 7.839 2.270 -1.880 H7 72K 44 72K H8 H8 H 0 1 N N N 2.980 14.491 25.494 0.122 -3.607 0.849 H8 72K 45 72K H9 H9 H 0 1 N N N 2.142 13.665 23.389 -1.125 -3.469 -0.688 H9 72K 46 72K H10 H10 H 0 1 N N N 8.592 14.387 27.678 5.254 -0.853 1.904 H10 72K 47 72K H11 H11 H 0 1 N N N 3.170 10.037 25.391 -2.350 0.537 0.182 H11 72K 48 72K H12 H12 H 0 1 N N N 8.541 13.775 23.501 3.905 -0.122 -2.103 H12 72K 49 72K H13 H13 H 0 1 N N N 2.728 9.451 27.674 -5.611 1.928 -1.395 H13 72K 50 72K H14 H14 H 0 1 N N N 1.234 8.817 28.445 -3.879 1.560 -1.572 H14 72K 51 72K H15 H15 H 0 1 N N N -0.229 7.217 27.173 -5.656 1.669 2.319 H15 72K 52 72K H16 H16 H 0 1 N N N 0.314 6.649 25.557 -6.649 1.992 0.877 H16 72K 53 72K H17 H17 H 0 1 N N N 3.681 7.163 27.671 -3.311 3.666 -0.393 H17 72K 54 72K H18 H18 H 0 1 N N N 3.278 7.731 29.327 -4.304 3.989 -1.834 H18 72K 55 72K H19 H19 H 0 1 N N N 0.704 4.978 27.354 -6.082 4.098 2.056 H19 72K 56 72K H20 H20 H 0 1 N N N 2.221 5.509 26.551 -4.349 3.730 1.879 H20 72K 57 72K H21 H21 H 0 1 N N N 2.318 8.063 25.677 -3.629 1.549 0.895 H21 72K 58 72K H22 H22 H 0 1 N N N 1.172 6.431 29.274 -6.331 4.109 -0.411 H22 72K 59 72K H23 H23 H 0 1 N N N 7.316 10.287 23.405 2.640 1.337 -2.165 H23 72K 60 72K H24 H24 H 0 1 N N N 8.168 11.865 23.307 1.784 2.382 -1.005 H24 72K 61 72K H25 H25 H 0 1 N N N 8.068 10.994 24.875 3.238 1.491 -0.495 H25 72K 62 72K H26 H26 H 0 1 N N N -3.192 11.380 24.232 -5.244 -4.605 -0.704 H26 72K 63 72K H27 H27 H 0 1 N N N -1.889 11.927 23.231 -6.866 -4.289 -0.398 H27 72K 64 72K H28 H28 H 0 1 N N N 0.126 9.626 26.770 -5.842 -0.308 0.467 H28 72K 65 72K H29 H29 H 0 1 N N N 3.172 5.339 29.856 -5.663 6.127 0.679 H29 72K 66 # 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 72K N26 C25 DOUB Y N 1 72K N26 N10 SING Y N 2 72K C2 C3 DOUB Y N 3 72K C2 C1 SING Y N 4 72K C36 C25 SING N N 5 72K N9 C8 SING N N 6 72K C3 C4 SING Y N 7 72K C25 C23 SING Y N 8 72K N10 C1 SING N N 9 72K N10 C22 SING Y N 10 72K N15 C19 DOUB Y N 11 72K N15 C12 SING Y N 12 72K C1 C6 DOUB Y N 13 72K C19 C17 SING Y N 14 72K C4 C8 SING N N 15 72K C4 C5 DOUB Y N 16 72K C22 C23 DOUB Y N 17 72K C22 C24 SING Y N 18 72K C23 C21 SING Y N 19 72K C8 O37 DOUB N N 20 72K C6 C5 SING Y N 21 72K C5 N7 SING N N 22 72K C16 C12 DOUB Y N 23 72K C16 C20 SING Y N 24 72K C12 C11 SING Y N 25 72K C24 C27 DOUB Y N 26 72K C21 C17 SING N N 27 72K C21 C28 DOUB Y N 28 72K C17 C13 DOUB Y N 29 72K N7 C29 SING N N 30 72K C27 C28 SING Y N 31 72K C29 C34 SING N N 32 72K C29 C30 SING N N 33 72K C34 C33 SING N N 34 72K C20 C18 DOUB Y N 35 72K C11 C13 SING Y N 36 72K C11 C14 DOUB Y N 37 72K C33 C32 SING N N 38 72K C30 C31 SING N N 39 72K C18 C14 SING Y N 40 72K C31 C32 SING N N 41 72K C32 O35 SING N N 42 72K C18 H1 SING N N 43 72K C20 H2 SING N N 44 72K C27 H3 SING N N 45 72K C14 H4 SING N N 46 72K C28 H5 SING N N 47 72K C3 H6 SING N N 48 72K C16 H7 SING N N 49 72K C24 H8 SING N N 50 72K C2 H9 SING N N 51 72K C13 H10 SING N N 52 72K C6 H11 SING N N 53 72K C19 H12 SING N N 54 72K C30 H13 SING N N 55 72K C30 H14 SING N N 56 72K C34 H15 SING N N 57 72K C34 H16 SING N N 58 72K C31 H17 SING N N 59 72K C31 H18 SING N N 60 72K C33 H19 SING N N 61 72K C33 H20 SING N N 62 72K C29 H21 SING N N 63 72K C32 H22 SING N N 64 72K C36 H23 SING N N 65 72K C36 H24 SING N N 66 72K C36 H25 SING N N 67 72K N9 H26 SING N N 68 72K N9 H27 SING N N 69 72K N7 H28 SING N N 70 72K O35 H29 SING N N 71 # 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 72K InChI InChI 1.03 "InChI=1S/C30H29N5O2/c1-18-29-24(20-15-19-5-2-3-7-26(19)32-17-20)6-4-8-28(29)35(34-18)22-11-14-25(30(31)37)27(16-22)33-21-9-12-23(36)13-10-21/h2-8,11,14-17,21,23,33,36H,9-10,12-13H2,1H3,(H2,31,37)/t21-,23-" 72K InChIKey InChI 1.03 AXCOYFUJIGDTOH-AFARHQOCSA-N 72K SMILES_CANONICAL CACTVS 3.385 "Cc1nn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14" 72K SMILES CACTVS 3.385 "Cc1nn(c2ccc(C(N)=O)c(N[CH]3CC[CH](O)CC3)c2)c4cccc(c5cnc6ccccc6c5)c14" 72K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c2c(cccc2n(n1)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)c5cc6ccccc6nc5" 72K SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c2c(cccc2n(n1)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)c5cc6ccccc6nc5" # 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 72K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 72K "Create component" 2016-08-16 EBI 72K "Initial release" 2017-08-23 RCSB #