data_5NK # _chem_comp.id 5NK _chem_comp.name "2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms JNJ-2408068 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 394.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NK _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 5EA3 _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 5NK C10 C1 C 0 1 N N N 23.738 16.920 23.869 -1.276 4.513 1.543 C10 5NK 1 5NK C15 C2 C 0 1 Y N N 16.094 21.366 22.018 -2.974 -3.901 1.092 C15 5NK 2 5NK C17 C3 C 0 1 Y N N 18.462 22.280 22.034 -3.776 -2.066 -0.203 C17 5NK 3 5NK C20 C4 C 0 1 N N N 24.482 22.656 22.928 2.664 1.216 -1.027 C20 5NK 4 5NK C21 C5 C 0 1 N N N 24.406 22.795 24.437 4.051 1.519 -0.456 C21 5NK 5 5NK C24 C6 C 0 1 N N N 23.065 24.596 22.656 2.781 -1.037 0.041 C24 5NK 6 5NK C26 C7 C 0 1 N N N 25.790 25.665 25.968 7.029 -0.739 -0.053 C26 5NK 7 5NK C28 C8 C 0 1 N N N 15.506 19.244 20.527 -0.546 -4.488 1.054 C28 5NK 8 5NK C01 C9 C 0 1 Y N N 22.743 17.239 22.721 -2.185 3.553 0.819 C01 5NK 9 5NK C02 C10 C 0 1 Y N N 22.190 16.133 21.845 -3.529 3.829 0.702 C02 5NK 10 5NK C03 C11 C 0 1 Y N N 21.237 16.461 20.748 -4.372 2.951 0.037 C03 5NK 11 5NK C04 C12 C 0 1 Y N N 20.837 17.894 20.520 -3.875 1.789 -0.517 C04 5NK 12 5NK C05 C13 C 0 1 Y N N 22.319 18.723 22.471 -1.665 2.384 0.258 C05 5NK 13 5NK C06 C14 C 0 1 Y N N 21.426 19.031 21.439 -2.524 1.496 -0.410 C06 5NK 14 5NK N07 N1 N 0 1 Y N N 21.224 20.396 21.451 -1.732 0.445 -0.842 N07 5NK 15 5NK C08 C15 C 0 1 Y N N 21.998 20.947 22.486 -0.455 0.707 -0.436 C08 5NK 16 5NK N09 N2 N 0 1 Y N N 22.670 19.902 23.111 -0.416 1.850 0.202 N09 5NK 17 5NK C11 C16 C 0 1 N N N 20.367 21.120 20.530 -2.181 -0.730 -1.594 C11 5NK 18 5NK C12 C17 C 0 1 Y N N 18.893 21.184 21.042 -2.476 -1.856 -0.637 C12 5NK 19 5NK N13 N3 N 0 1 Y N N 17.921 20.217 20.565 -1.496 -2.638 -0.229 N13 5NK 20 5NK C14 C18 C 0 1 Y N N 16.526 20.274 21.031 -1.705 -3.632 0.612 C14 5NK 21 5NK C16 C19 C 0 1 Y N N 17.070 22.347 22.498 -4.034 -3.110 0.680 C16 5NK 22 5NK N18 N4 N 0 1 N N N 22.088 22.367 22.847 0.634 -0.105 -0.674 N18 5NK 23 5NK C19 C20 C 0 1 N N N 23.243 23.176 22.324 1.939 0.234 -0.102 C19 5NK 24 5NK N22 N5 N 0 1 N N N 24.265 24.183 24.864 4.817 0.272 -0.339 N22 5NK 25 5NK C23 C21 C 0 1 N N N 23.182 24.897 24.137 4.165 -0.668 0.582 C23 5NK 26 5NK C25 C22 C 0 1 N N N 25.467 24.855 24.692 6.200 0.540 0.076 C25 5NK 27 5NK N27 N6 N 0 1 N N N 25.714 24.817 27.134 8.413 -0.470 0.361 N27 5NK 28 5NK O29 O1 O 0 1 N N N 19.391 23.216 22.484 -4.785 -1.263 -0.634 O29 5NK 29 5NK H1 H1 H 0 1 N N N 24.768 16.963 23.485 -1.236 4.247 2.600 H1 5NK 30 5NK H2 H2 H 0 1 N N N 23.616 17.658 24.675 -0.275 4.458 1.116 H2 5NK 31 5NK H3 H3 H 0 1 N N N 23.535 15.912 24.261 -1.661 5.527 1.438 H3 5NK 32 5NK H4 H4 H 0 1 N N N 15.070 21.411 22.359 -3.137 -4.720 1.776 H4 5NK 33 5NK H5 H5 H 0 1 N N N 24.602 21.595 22.663 2.090 2.140 -1.099 H5 5NK 34 5NK H6 H6 H 0 1 N N N 25.342 23.228 22.550 2.768 0.774 -2.018 H6 5NK 35 5NK H7 H7 H 0 1 N N N 23.539 22.224 24.801 4.575 2.207 -1.119 H7 5NK 36 5NK H8 H8 H 0 1 N N N 25.326 22.383 24.876 3.946 1.974 0.529 H8 5NK 37 5NK H9 H9 H 0 1 N N N 23.833 25.176 22.122 2.291 -1.722 0.732 H9 5NK 38 5NK H10 H10 H 0 1 N N N 22.067 24.909 22.316 2.887 -1.515 -0.933 H10 5NK 39 5NK H11 H11 H 0 1 N N N 26.806 26.080 25.887 6.603 -1.514 0.584 H11 5NK 40 5NK H12 H12 H 0 1 N N N 25.065 26.486 26.069 7.020 -1.075 -1.090 H12 5NK 41 5NK H13 H13 H 0 1 N N N 15.999 18.549 19.831 -0.101 -4.060 1.953 H13 5NK 42 5NK H14 H14 H 0 1 N N N 15.101 18.681 21.381 -0.900 -5.496 1.270 H14 5NK 43 5NK H15 H15 H 0 1 N N N 14.687 19.763 20.008 0.201 -4.526 0.262 H15 5NK 44 5NK H16 H16 H 0 1 N N N 22.486 15.109 22.016 -3.929 4.735 1.132 H16 5NK 45 5NK H17 H17 H 0 1 N N N 20.837 15.677 20.122 -5.424 3.178 -0.047 H17 5NK 46 5NK H18 H18 H 0 1 N N N 20.147 18.143 19.727 -4.537 1.110 -1.033 H18 5NK 47 5NK H19 H19 H 0 1 N N N 20.384 20.613 19.554 -3.085 -0.481 -2.151 H19 5NK 48 5NK H20 H20 H 0 1 N N N 20.750 22.145 20.417 -1.400 -1.038 -2.288 H20 5NK 49 5NK H21 H21 H 0 1 N N N 16.767 23.118 23.191 -5.036 -3.299 1.036 H21 5NK 50 5NK H22 H22 H 0 1 N N N 22.124 22.415 23.845 0.536 -0.901 -1.220 H22 5NK 51 5NK H23 H23 H 0 1 N N N 23.294 23.060 21.231 1.801 0.692 0.878 H23 5NK 52 5NK H25 H25 H 0 1 N N N 23.358 25.977 24.248 4.059 -0.203 1.562 H25 5NK 53 5NK H26 H26 H 0 1 N N N 22.226 24.630 24.611 4.772 -1.569 0.671 H26 5NK 54 5NK H27 H27 H 0 1 N N N 26.271 24.127 24.506 6.210 0.876 1.113 H27 5NK 55 5NK H28 H28 H 0 1 N N N 25.386 25.539 23.834 6.627 1.316 -0.561 H28 5NK 56 5NK H29 H29 H 0 1 N N N 25.925 25.353 27.951 8.443 -0.096 1.298 H29 5NK 57 5NK H30 H30 H 0 1 N N N 24.791 24.440 27.212 8.981 -1.300 0.285 H30 5NK 58 5NK H32 H32 H 0 1 N N N 18.969 23.818 23.086 -4.986 -0.529 -0.037 H32 5NK 59 # # 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 5NK C04 C03 DOUB Y N 1 5NK C04 C06 SING Y N 2 5NK C28 C14 SING N N 3 5NK C11 C12 SING N N 4 5NK C11 N07 SING N N 5 5NK N13 C14 DOUB Y N 6 5NK N13 C12 SING Y N 7 5NK C03 C02 SING Y N 8 5NK C14 C15 SING Y N 9 5NK C12 C17 DOUB Y N 10 5NK C06 N07 SING Y N 11 5NK C06 C05 DOUB Y N 12 5NK N07 C08 SING Y N 13 5NK C02 C01 DOUB Y N 14 5NK C15 C16 DOUB Y N 15 5NK C17 O29 SING N N 16 5NK C17 C16 SING Y N 17 5NK C19 C24 SING N N 18 5NK C19 N18 SING N N 19 5NK C19 C20 SING N N 20 5NK C05 C01 SING Y N 21 5NK C05 N09 SING Y N 22 5NK C08 N18 SING N N 23 5NK C08 N09 DOUB Y N 24 5NK C24 C23 SING N N 25 5NK C01 C10 SING N N 26 5NK C20 C21 SING N N 27 5NK C23 N22 SING N N 28 5NK C21 N22 SING N N 29 5NK C25 N22 SING N N 30 5NK C25 C26 SING N N 31 5NK C26 N27 SING N N 32 5NK C10 H1 SING N N 33 5NK C10 H2 SING N N 34 5NK C10 H3 SING N N 35 5NK C15 H4 SING N N 36 5NK C20 H5 SING N N 37 5NK C20 H6 SING N N 38 5NK C21 H7 SING N N 39 5NK C21 H8 SING N N 40 5NK C24 H9 SING N N 41 5NK C24 H10 SING N N 42 5NK C26 H11 SING N N 43 5NK C26 H12 SING N N 44 5NK C28 H13 SING N N 45 5NK C28 H14 SING N N 46 5NK C28 H15 SING N N 47 5NK C02 H16 SING N N 48 5NK C03 H17 SING N N 49 5NK C04 H18 SING N N 50 5NK C11 H19 SING N N 51 5NK C11 H20 SING N N 52 5NK C16 H21 SING N N 53 5NK N18 H22 SING N N 54 5NK C19 H23 SING N N 55 5NK C23 H25 SING N N 56 5NK C23 H26 SING N N 57 5NK C25 H27 SING N N 58 5NK C25 H28 SING N N 59 5NK N27 H29 SING N N 60 5NK N27 H30 SING N N 61 5NK O29 H32 SING N N 62 # # 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 5NK InChI InChI 1.03 "InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)" 5NK InChIKey InChI 1.03 RDQSNNMSDOHAPG-UHFFFAOYSA-N 5NK SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1" 5NK SMILES CACTVS 3.385 "Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1" 5NK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc2c1nc(n2Cc3c(ccc(n3)C)O)NC4CCN(CC4)CCN" 5NK SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc2c1nc(n2Cc3c(ccc(n3)C)O)NC4CCN(CC4)CCN" # _pdbx_chem_comp_identifier.comp_id 5NK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5NK "Create component" 2015-10-27 RCSB 5NK "Initial release" 2015-12-09 RCSB 5NK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5NK _pdbx_chem_comp_synonyms.name JNJ-2408068 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##