data_9YV # _chem_comp.id 9YV _chem_comp.name "4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-27 _chem_comp.pdbx_modified_date 2017-10-06 _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 458.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9YV _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 5W86 _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 9YV C13 C1 C 0 1 Y N N 17.562 14.410 11.962 -3.574 1.568 -0.460 C13 9YV 1 9YV C18 C2 C 0 1 N N N 19.312 15.256 15.242 -7.111 0.193 -0.613 C18 9YV 2 9YV C16 C3 C 0 1 N N N 17.823 15.053 13.289 -5.036 1.469 -0.634 C16 9YV 3 9YV C15 C4 C 0 1 Y N N 17.795 12.604 10.373 -1.472 0.535 0.072 C15 9YV 4 9YV C20 C5 C 0 1 N N N 20.182 16.515 15.152 -7.811 0.600 0.686 C20 9YV 5 9YV C21 C6 C 0 1 N N N 21.649 16.155 14.921 -7.410 -0.368 1.801 C21 9YV 6 9YV C23 C7 C 0 1 N N N 21.398 13.992 15.901 -7.098 -2.166 0.206 C23 9YV 7 9YV C24 C8 C 0 1 N N N 19.911 14.213 16.192 -7.489 -1.251 -0.957 C24 9YV 8 9YV C11 C9 C 0 1 Y N N 16.633 14.609 9.742 -1.561 2.878 -0.498 C11 9YV 9 9YV C12 C10 C 0 1 Y N N 16.857 15.134 11.002 -2.925 2.790 -0.661 C12 9YV 10 9YV C34 C11 C 0 1 Y N N 19.781 9.543 11.008 7.826 1.145 -0.146 C34 9YV 11 9YV C33 C12 C 0 1 Y N N 18.928 8.840 11.849 9.187 0.946 -0.009 C33 9YV 12 9YV C1 C13 C 0 1 Y N N 19.078 10.328 5.606 2.920 -1.391 -0.911 C1 9YV 13 9YV C2 C14 C 0 1 Y N N 17.999 11.125 5.208 1.546 -1.370 -1.154 C2 9YV 14 9YV N3 N1 N 0 1 Y N N 17.356 11.992 6.004 0.825 -0.316 -0.838 N3 9YV 15 9YV C4 C15 C 0 1 Y N N 17.783 12.113 7.261 1.361 0.763 -0.281 C4 9YV 16 9YV C5 C16 C 0 1 Y N N 18.872 11.391 7.757 2.721 0.826 -0.005 C5 9YV 17 9YV C6 C17 C 0 1 Y N N 19.530 10.472 6.940 3.526 -0.262 -0.320 C6 9YV 18 9YV N7 N2 N 0 1 N N N 20.597 9.721 7.435 4.887 -0.238 -0.060 N7 9YV 19 9YV C8 C18 C 0 1 N N N 19.570 9.283 4.649 3.723 -2.575 -1.261 C8 9YV 20 9YV N9 N3 N 0 1 N N N 17.005 12.938 8.056 0.551 1.845 0.031 N9 9YV 21 9YV C10 C19 C 0 1 Y N N 17.124 13.349 9.408 -0.828 1.752 -0.134 C10 9YV 22 9YV C14 C20 C 0 1 Y N N 18.013 13.129 11.637 -2.835 0.440 -0.090 C14 9YV 23 9YV N17 N4 N 0 1 N N N 18.963 14.711 13.927 -5.659 0.290 -0.441 N17 9YV 24 9YV O19 O1 O 0 1 N N N 17.034 15.877 13.750 -5.677 2.452 -0.952 O19 9YV 25 9YV N22 N5 N 0 1 N N N 22.142 15.252 15.961 -7.794 -1.735 1.425 N22 9YV 26 9YV C25 C21 C 0 1 N N N 23.586 15.009 15.791 -7.551 -2.673 2.529 C25 9YV 27 9YV N26 N6 N 0 1 N N N 19.259 9.421 3.362 3.118 -3.690 -1.714 N26 9YV 28 9YV O27 O2 O 0 1 N N N 20.164 8.294 5.066 4.933 -2.545 -1.141 O27 9YV 29 9YV C28 C22 C 0 1 N N N 21.021 9.818 8.823 5.474 0.888 0.671 C28 9YV 30 9YV C29 C23 C 0 1 Y N N 20.108 9.048 9.747 6.958 0.671 0.820 C29 9YV 31 9YV C30 C24 C 0 1 Y N N 19.547 7.835 9.345 7.451 -0.003 1.922 C30 9YV 32 9YV C31 C25 C 0 1 Y N N 18.692 7.133 10.185 8.812 -0.201 2.058 C31 9YV 33 9YV C32 C26 C 0 1 Y N N 18.388 7.631 11.442 9.680 0.268 1.090 C32 9YV 34 9YV H1 H1 H 0 1 N N N 18.369 15.577 15.708 -7.427 0.854 -1.420 H1 9YV 35 9YV H2 H2 H 0 1 N N N 18.148 11.611 10.136 -0.900 -0.335 0.359 H2 9YV 36 9YV H3 H3 H 0 1 N N N 20.094 17.080 16.092 -7.511 1.613 0.958 H3 9YV 37 9YV H4 H4 H 0 1 N N N 19.829 17.137 14.316 -8.891 0.566 0.544 H4 9YV 38 9YV H5 H5 H 0 1 N N N 21.748 15.663 13.942 -6.332 -0.322 1.952 H5 9YV 39 9YV H6 H6 H 0 1 N N N 22.250 17.076 14.931 -7.918 -0.089 2.724 H6 9YV 40 9YV H7 H7 H 0 1 N N N 21.506 13.559 14.896 -7.379 -3.192 -0.029 H7 9YV 41 9YV H8 H8 H 0 1 N N N 21.810 13.296 16.647 -6.021 -2.112 0.364 H8 9YV 42 9YV H9 H9 H 0 1 N N N 19.796 14.563 17.228 -8.564 -1.315 -1.125 H9 9YV 43 9YV H10 H10 H 0 1 N N N 19.375 13.261 16.065 -6.961 -1.561 -1.858 H10 9YV 44 9YV H11 H11 H 0 1 N N N 16.075 15.179 9.014 -1.060 3.822 -0.652 H11 9YV 45 9YV H12 H12 H 0 1 N N N 16.481 16.117 11.245 -3.494 3.664 -0.943 H12 9YV 46 9YV H13 H13 H 0 1 N N N 20.196 10.485 11.335 7.441 1.675 -1.005 H13 9YV 47 9YV H14 H14 H 0 1 N N N 18.685 9.237 12.823 9.866 1.320 -0.762 H14 9YV 48 9YV H15 H15 H 0 1 N N N 17.660 11.036 4.187 1.070 -2.227 -1.606 H15 9YV 49 9YV H16 H16 H 0 1 N N N 19.204 11.545 8.773 3.147 1.709 0.449 H16 9YV 50 9YV H17 H17 H 0 1 N N N 20.362 8.762 7.279 5.451 -0.967 -0.362 H17 9YV 51 9YV H18 H18 H 0 1 N N N 16.207 13.316 7.587 0.946 2.667 0.363 H18 9YV 52 9YV H19 H19 H 0 1 N N N 18.536 12.542 12.377 -3.334 -0.504 0.071 H19 9YV 53 9YV H20 H20 H 0 1 N N N 19.589 14.066 13.489 -5.147 -0.493 -0.187 H20 9YV 54 9YV H22 H22 H 0 1 N N N 23.939 14.329 16.580 -8.137 -2.371 3.398 H22 9YV 55 9YV H23 H23 H 0 1 N N N 23.768 14.553 14.806 -7.844 -3.677 2.224 H23 9YV 56 9YV H24 H24 H 0 1 N N N 24.129 15.963 15.859 -6.491 -2.665 2.785 H24 9YV 57 9YV H25 H25 H 0 1 N N N 19.510 8.708 2.708 3.647 -4.470 -1.944 H25 9YV 58 9YV H26 H26 H 0 1 N N N 18.774 10.238 3.050 2.153 -3.714 -1.809 H26 9YV 59 9YV H27 H27 H 0 1 N N N 22.040 9.414 8.912 5.295 1.811 0.121 H27 9YV 60 9YV H28 H28 H 0 1 N N N 21.019 10.877 9.122 5.016 0.958 1.658 H28 9YV 61 9YV H29 H29 H 0 1 N N N 19.781 7.437 8.369 6.773 -0.373 2.676 H29 9YV 62 9YV H30 H30 H 0 1 N N N 18.263 6.197 9.858 9.197 -0.727 2.919 H30 9YV 63 9YV H31 H31 H 0 1 N N N 17.734 7.079 12.101 10.743 0.113 1.197 H31 9YV 64 # 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 9YV N26 C8 SING N N 1 9YV C8 O27 DOUB N N 2 9YV C8 C1 SING N N 3 9YV C2 C1 DOUB Y N 4 9YV C2 N3 SING Y N 5 9YV C1 C6 SING Y N 6 9YV N3 C4 DOUB Y N 7 9YV C6 N7 SING N N 8 9YV C6 C5 DOUB Y N 9 9YV C4 C5 SING Y N 10 9YV C4 N9 SING N N 11 9YV N7 C28 SING N N 12 9YV N9 C10 SING N N 13 9YV C28 C29 SING N N 14 9YV C30 C29 DOUB Y N 15 9YV C30 C31 SING Y N 16 9YV C10 C11 DOUB Y N 17 9YV C10 C15 SING Y N 18 9YV C11 C12 SING Y N 19 9YV C29 C34 SING Y N 20 9YV C31 C32 DOUB Y N 21 9YV C15 C14 DOUB Y N 22 9YV C12 C13 DOUB Y N 23 9YV C34 C33 DOUB Y N 24 9YV C32 C33 SING Y N 25 9YV C14 C13 SING Y N 26 9YV C13 C16 SING N N 27 9YV C16 O19 DOUB N N 28 9YV C16 N17 SING N N 29 9YV N17 C18 SING N N 30 9YV C21 C20 SING N N 31 9YV C21 N22 SING N N 32 9YV C20 C18 SING N N 33 9YV C18 C24 SING N N 34 9YV C25 N22 SING N N 35 9YV C23 N22 SING N N 36 9YV C23 C24 SING N N 37 9YV C18 H1 SING N N 38 9YV C15 H2 SING N N 39 9YV C20 H3 SING N N 40 9YV C20 H4 SING N N 41 9YV C21 H5 SING N N 42 9YV C21 H6 SING N N 43 9YV C23 H7 SING N N 44 9YV C23 H8 SING N N 45 9YV C24 H9 SING N N 46 9YV C24 H10 SING N N 47 9YV C11 H11 SING N N 48 9YV C12 H12 SING N N 49 9YV C34 H13 SING N N 50 9YV C33 H14 SING N N 51 9YV C2 H15 SING N N 52 9YV C5 H16 SING N N 53 9YV N7 H17 SING N N 54 9YV N9 H18 SING N N 55 9YV C14 H19 SING N N 56 9YV N17 H20 SING N N 57 9YV C25 H22 SING N N 58 9YV C25 H23 SING N N 59 9YV C25 H24 SING N N 60 9YV N26 H25 SING N N 61 9YV N26 H26 SING N N 62 9YV C28 H27 SING N N 63 9YV C28 H28 SING N N 64 9YV C30 H29 SING N N 65 9YV C31 H30 SING N N 66 9YV C32 H31 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 9YV SMILES ACDLabs 12.01 "c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3)NCc4ccccc4)C(=O)N" 9YV InChI InChI 1.03 "InChI=1S/C26H30N6O2/c1-32-13-11-21(12-14-32)31-26(34)19-7-9-20(10-8-19)30-24-15-23(22(17-29-24)25(27)33)28-16-18-5-3-2-4-6-18/h2-10,15,17,21H,11-14,16H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30)" 9YV InChIKey InChI 1.03 NYSLPKXXILEKDL-UHFFFAOYSA-N 9YV SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(cn3)C(N)=O)cc2" 9YV SMILES CACTVS 3.385 "CN1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(cn3)C(N)=O)cc2" 9YV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4" 9YV SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4" # 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 9YV "SYSTEMATIC NAME" ACDLabs 12.01 "4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide" 9YV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]amino]-4-[(phenylmethyl)amino]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9YV "Create component" 2017-06-27 RCSB 9YV "Initial release" 2017-10-11 RCSB #