data_7OM # _chem_comp.id 7OM _chem_comp.name "(3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-25 _chem_comp.pdbx_modified_date 2022-08-22 _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 386.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7OM _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 5TZ3 _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 7OM C5 C1 C 0 1 N N N 5.698 3.813 2.327 2.955 2.502 -0.693 C5 7OM 1 7OM C6 C2 C 0 1 N N N 6.303 4.639 1.220 1.881 3.207 0.140 C6 7OM 2 7OM C7 C3 C 0 1 N N N 7.745 4.253 0.985 0.503 2.669 -0.250 C7 7OM 3 7OM N12 N1 N 0 1 Y N N 6.476 4.391 8.077 4.482 -3.120 0.155 N12 7OM 4 7OM C13 C4 C 0 1 Y N N 7.547 4.904 7.399 3.233 -3.192 -0.286 C13 7OM 5 7OM C15 C5 C 0 1 Y N N 4.629 3.027 4.768 5.057 0.861 0.274 C15 7OM 6 7OM C20 C6 C 0 1 Y N N 9.239 7.188 4.357 -3.283 0.597 0.044 C20 7OM 7 7OM C21 C7 C 0 1 Y N N 9.733 7.459 5.612 -4.214 0.521 1.056 C21 7OM 8 7OM C22 C8 C 0 1 Y N N 9.887 8.763 6.029 -5.481 -0.026 0.790 C22 7OM 9 7OM C24 C9 C 0 1 Y N N 9.055 9.509 3.926 -4.805 -0.397 -1.525 C24 7OM 10 7OM C26 C10 C 0 1 Y N N 10.377 9.054 7.283 -6.458 -0.121 1.796 C26 7OM 11 7OM C28 C11 C 0 1 Y N N 10.187 11.384 6.840 -7.968 -1.113 0.221 C28 7OM 12 7OM C27 C12 C 0 1 Y N N 10.527 10.359 7.689 -7.675 -0.656 1.505 C27 7OM 13 7OM C29 C13 C 0 1 Y N N 9.694 11.098 5.586 -7.047 -1.038 -0.778 C29 7OM 14 7OM C25 C14 C 0 1 Y N N 8.897 8.212 3.507 -3.587 0.137 -1.243 C25 7OM 15 7OM C23 C15 C 0 1 Y N N 9.543 9.794 5.179 -5.780 -0.491 -0.516 C23 7OM 16 7OM C11 C16 C 0 1 Y N N 5.741 3.890 7.108 4.849 -1.847 0.258 C11 7OM 17 7OM C18 C17 C 0 1 Y N N 5.797 3.661 4.719 3.874 0.275 -0.132 C18 7OM 18 7OM C16 C18 C 0 1 Y N N 4.031 2.850 6.094 6.116 0.045 0.665 C16 7OM 19 7OM C1 C19 C 0 1 N N N 8.949 5.669 2.576 -0.932 0.646 -0.308 C1 7OM 20 7OM C3 C20 C 0 1 N N N 7.887 3.660 3.463 1.495 0.440 -0.788 C3 7OM 21 7OM C2 C21 C 0 1 N N R 8.570 4.256 2.252 0.437 1.169 0.047 C2 7OM 22 7OM C19 C22 C 0 1 N N N 2.711 2.144 6.151 7.414 0.666 1.111 C19 7OM 23 7OM N14 N2 N 0 1 Y N N 7.505 4.739 6.075 2.763 -1.983 -0.478 N14 7OM 24 7OM N17 N3 N 0 1 Y N N 4.559 3.254 7.200 5.989 -1.265 0.649 N17 7OM 25 7OM N10 N4 N 0 1 Y N N 6.349 4.087 5.900 3.784 -1.087 -0.135 N10 7OM 26 7OM N4 N5 N 0 1 N N N 6.464 3.896 3.550 2.806 1.050 -0.526 N4 7OM 27 7OM N8 N6 N 0 1 N N N 9.075 5.870 3.925 -2.023 1.147 0.303 N8 7OM 28 7OM O9 O1 O 0 1 N N N 9.128 6.526 1.723 -1.050 -0.226 -1.143 O9 7OM 29 7OM H1 H1 H 0 1 N N N 4.678 4.175 2.522 2.833 2.763 -1.745 H1 7OM 30 7OM H2 H2 H 0 1 N N N 5.659 2.762 2.004 3.945 2.809 -0.354 H2 7OM 31 7OM H3 H3 H 0 1 N N N 6.255 5.702 1.497 2.059 3.018 1.199 H3 7OM 32 7OM H4 H4 H 0 1 N N N 5.731 4.475 0.295 1.920 4.280 -0.050 H4 7OM 33 7OM H5 H5 H 0 1 N N N 7.771 3.242 0.552 -0.266 3.187 0.324 H5 7OM 34 7OM H6 H6 H 0 1 N N N 8.188 4.968 0.276 0.336 2.836 -1.314 H6 7OM 35 7OM H7 H7 H 0 1 N N N 8.364 5.404 7.897 2.686 -4.107 -0.461 H7 7OM 36 7OM H8 H8 H 0 1 N N N 4.145 2.661 3.875 5.160 1.936 0.287 H8 7OM 37 7OM H9 H9 H 0 1 N N N 10.001 6.647 6.272 -3.973 0.878 2.046 H9 7OM 38 7OM H10 H10 H 0 1 N N N 8.792 10.318 3.261 -5.024 -0.748 -2.522 H10 7OM 39 7OM H11 H11 H 0 1 N N N 10.646 8.250 7.953 -6.244 0.228 2.796 H11 7OM 40 7OM H12 H12 H 0 1 N N N 10.306 12.410 7.155 -8.942 -1.534 0.016 H12 7OM 41 7OM H13 H13 H 0 1 N N N 10.912 10.578 8.674 -8.424 -0.728 2.279 H13 7OM 42 7OM H14 H14 H 0 1 N N N 9.425 11.903 4.919 -7.289 -1.396 -1.767 H14 7OM 43 7OM H15 H15 H 0 1 N N N 8.509 7.999 2.522 -2.843 0.205 -2.023 H15 7OM 44 7OM H16 H16 H 0 1 N N N 8.050 2.572 3.444 1.519 -0.613 -0.508 H16 7OM 45 7OM H17 H17 H 0 1 N N N 8.357 4.086 4.362 1.254 0.531 -1.847 H17 7OM 46 7OM H18 H18 H 0 1 N N N 9.491 3.685 2.063 0.628 0.999 1.106 H18 7OM 47 7OM H19 H19 H 0 1 N N N 2.376 2.076 7.196 7.385 0.836 2.188 H19 7OM 48 7OM H20 H20 H 0 1 N N N 1.969 2.706 5.564 8.239 -0.005 0.872 H20 7OM 49 7OM H21 H21 H 0 1 N N N 2.818 1.132 5.734 7.558 1.616 0.597 H21 7OM 50 7OM H22 H22 H 0 1 N N N 9.051 5.107 4.571 -1.936 1.888 0.922 H22 7OM 51 # 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 7OM C7 C6 SING N N 1 7OM C7 C2 SING N N 2 7OM C6 C5 SING N N 3 7OM O9 C1 DOUB N N 4 7OM C2 C1 SING N N 5 7OM C2 C3 SING N N 6 7OM C5 N4 SING N N 7 7OM C1 N8 SING N N 8 7OM C3 N4 SING N N 9 7OM C25 C24 DOUB Y N 10 7OM C25 C20 SING Y N 11 7OM N4 C18 SING N N 12 7OM N8 C20 SING N N 13 7OM C24 C23 SING Y N 14 7OM C20 C21 DOUB Y N 15 7OM C18 C15 DOUB Y N 16 7OM C18 N10 SING Y N 17 7OM C15 C16 SING Y N 18 7OM C23 C29 DOUB Y N 19 7OM C23 C22 SING Y N 20 7OM C29 C28 SING Y N 21 7OM C21 C22 SING Y N 22 7OM N10 N14 SING Y N 23 7OM N10 C11 SING Y N 24 7OM C22 C26 DOUB Y N 25 7OM N14 C13 DOUB Y N 26 7OM C16 C19 SING N N 27 7OM C16 N17 DOUB Y N 28 7OM C28 C27 DOUB Y N 29 7OM C11 N17 SING Y N 30 7OM C11 N12 DOUB Y N 31 7OM C26 C27 SING Y N 32 7OM C13 N12 SING Y N 33 7OM C5 H1 SING N N 34 7OM C5 H2 SING N N 35 7OM C6 H3 SING N N 36 7OM C6 H4 SING N N 37 7OM C7 H5 SING N N 38 7OM C7 H6 SING N N 39 7OM C13 H7 SING N N 40 7OM C15 H8 SING N N 41 7OM C21 H9 SING N N 42 7OM C24 H10 SING N N 43 7OM C26 H11 SING N N 44 7OM C28 H12 SING N N 45 7OM C27 H13 SING N N 46 7OM C29 H14 SING N N 47 7OM C25 H15 SING N N 48 7OM C3 H16 SING N N 49 7OM C3 H17 SING N N 50 7OM C2 H18 SING N N 51 7OM C19 H19 SING N N 52 7OM C19 H20 SING N N 53 7OM C19 H21 SING N N 54 7OM N8 H22 SING N N 55 # 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 7OM InChI InChI 1.06 "InChI=1S/C22H22N6O/c1-15-11-20(28-22(25-15)23-14-24-28)27-10-4-7-18(13-27)21(29)26-19-9-8-16-5-2-3-6-17(16)12-19/h2-3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1H3,(H,26,29)/t18-/m1/s1" 7OM InChIKey InChI 1.06 KSNJADIQOHDVML-GOSISDBHSA-N 7OM SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N2CCC[C@H](C2)C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1" 7OM SMILES CACTVS 3.385 "Cc1cc(N2CCC[CH](C2)C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1" 7OM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n2c(n1)ncn2)N3CCC[C@H](C3)C(=O)Nc4ccc5ccccc5c4" 7OM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(n2c(n1)ncn2)N3CCCC(C3)C(=O)Nc4ccc5ccccc5c4" # _pdbx_chem_comp_identifier.comp_id 7OM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-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 7OM "Create component" 2016-11-25 RCSB 7OM "Modify formula" 2016-11-25 RCSB 7OM "Initial release" 2017-02-22 RCSB 7OM "Other modification" 2020-06-01 RCSB 7OM "Modify descriptor" 2022-08-22 RCSB #