data_57J # _chem_comp.id 57J _chem_comp.name "6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-07 _chem_comp.pdbx_modified_date 2015-10-09 _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 403.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57J _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 5CTB _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 57J N3 N1 N 0 1 N N N 44.646 -46.624 18.541 -0.930 1.621 -0.932 N3 57J 1 57J C4 C1 C 0 1 Y N N 43.554 -45.943 16.440 -3.152 0.691 -0.503 C4 57J 2 57J N2 N2 N 0 1 Y N N 40.279 -47.629 13.710 -4.716 -3.544 0.276 N2 57J 3 57J C7 C2 C 0 1 Y N N 41.481 -45.937 14.648 -4.838 -1.299 0.456 C7 57J 4 57J C6 C3 C 0 1 Y N N 42.011 -47.165 15.124 -3.688 -1.643 -0.285 C6 57J 5 57J C9 C4 C 0 1 N N N 44.711 -45.876 17.361 -2.268 1.763 -1.005 C9 57J 6 57J C13 C5 C 0 1 N N N 43.027 -46.227 20.384 0.654 0.978 0.809 C13 57J 7 57J C20 C6 C 0 1 Y N N 42.781 -50.083 23.777 4.364 -1.837 -1.076 C20 57J 8 57J C21 C7 C 0 1 Y N N 43.589 -49.469 22.831 3.518 -0.808 -1.440 C21 57J 9 57J C8 C8 C 0 1 Y N N 41.219 -48.191 14.500 -3.671 -3.101 -0.362 C8 57J 10 57J C18 C9 C 0 1 Y N N 41.901 -47.937 24.455 4.587 -0.924 1.128 C18 57J 11 57J C16 C10 C 0 1 N N N 42.748 -45.846 23.413 3.380 1.169 1.745 C16 57J 12 57J C19 C11 C 0 1 Y N N 41.938 -49.318 24.593 4.898 -1.896 0.201 C19 57J 13 57J C1 C12 C 0 1 N N N 41.469 -43.446 14.452 -6.356 0.414 1.491 C1 57J 14 57J C2 C13 C 0 1 Y N N 42.005 -44.695 15.043 -5.128 0.043 0.700 C2 57J 15 57J C3 C14 C 0 1 Y N N 43.039 -44.720 15.952 -4.303 1.019 0.230 C3 57J 16 57J C5 C15 C 0 1 Y N N 43.080 -47.166 16.019 -2.845 -0.639 -0.763 C5 57J 17 57J N1 N3 N 0 1 Y N N 40.439 -46.273 13.790 -5.455 -2.474 0.791 N1 57J 18 57J O1 O1 O 0 1 N N N 45.726 -45.252 17.062 -2.748 2.773 -1.482 O1 57J 19 57J C10 C16 C 0 1 N N N 45.778 -46.648 19.482 -0.038 2.621 -1.535 C10 57J 20 57J C11 C17 C 0 1 N N N 45.487 -45.795 20.719 0.950 3.108 -0.470 C11 57J 21 57J C12 C18 C 0 1 N N N 44.179 -46.228 21.392 1.672 1.905 0.140 C12 57J 22 57J C14 C19 C 0 1 N N N 43.380 -47.061 19.144 -0.335 0.468 -0.243 C14 57J 23 57J C15 C20 C 0 1 N N N 43.872 -45.303 22.576 2.676 2.396 1.193 C15 57J 24 57J O2 O2 O 0 1 N N N 41.973 -45.114 24.001 3.638 1.059 2.925 O2 57J 25 57J C17 C21 C 0 1 Y N N 42.712 -47.304 23.516 3.732 0.120 0.772 C17 57J 26 57J C22 C22 C 0 1 Y N N 43.547 -48.079 22.713 3.193 0.182 -0.523 C22 57J 27 57J O3 O3 O 0 1 N N N 44.422 -47.556 21.815 2.368 1.193 -0.882 O3 57J 28 57J C23 C23 C 0 1 N N N 42.819 -51.561 23.922 4.709 -2.907 -2.079 C23 57J 29 57J C24 C24 C 0 1 N N N 41.082 -49.985 25.605 5.822 -3.026 0.577 C24 57J 30 57J H13 H1 H 0 1 N N N 42.821 -45.192 20.074 1.174 0.133 1.260 H13 57J 31 57J H12 H2 H 0 1 N N N 42.132 -46.652 20.861 0.114 1.528 1.580 H12 57J 32 57J H19 H3 H 0 1 N N N 44.238 -50.056 22.198 3.108 -0.774 -2.439 H19 57J 33 57J H7 H4 H 0 1 N N N 41.356 -49.253 14.642 -2.926 -3.704 -0.859 H7 57J 34 57J H18 H5 H 0 1 N N N 41.241 -47.351 25.078 5.002 -0.971 2.124 H18 57J 35 57J H3 H6 H 0 1 N N N 40.642 -43.071 15.073 -6.104 0.464 2.550 H3 57J 36 57J H4 H7 H 0 1 N N N 42.266 -42.690 14.408 -6.723 1.385 1.158 H4 57J 37 57J H2 H8 H 0 1 N N N 41.101 -43.650 13.436 -7.129 -0.338 1.336 H2 57J 38 57J H5 H9 H 0 1 N N N 43.464 -43.789 16.298 -4.536 2.056 0.424 H5 57J 39 57J H6 H10 H 0 1 N N N 43.519 -48.089 16.368 -1.963 -0.893 -1.332 H6 57J 40 57J H1 H11 H 0 1 N N N 39.879 -45.609 13.295 -6.275 -2.551 1.304 H1 57J 41 57J H9 H12 H 0 1 N N N 45.961 -47.686 19.797 0.511 2.169 -2.362 H9 57J 42 57J H8 H13 H 0 1 N N N 46.673 -46.255 18.977 -0.626 3.463 -1.900 H8 57J 43 57J H11 H14 H 0 1 N N N 46.314 -45.907 21.436 1.679 3.776 -0.927 H11 57J 44 57J H10 H15 H 0 1 N N N 45.404 -44.741 20.417 0.408 3.641 0.312 H10 57J 45 57J H14 H16 H 0 1 N N N 42.575 -46.955 18.401 -1.120 -0.112 0.243 H14 57J 46 57J H15 H17 H 0 1 N N N 43.470 -48.117 19.438 0.190 -0.158 -0.965 H15 57J 47 57J H17 H18 H 0 1 N N N 44.772 -45.210 23.201 2.149 2.915 1.994 H17 57J 48 57J H16 H19 H 0 1 N N N 43.588 -44.312 22.193 3.402 3.065 0.730 H16 57J 49 57J H21 H20 H 0 1 N N N 43.586 -51.838 24.660 3.985 -3.719 -2.009 H21 57J 50 57J H20 H21 H 0 1 N N N 41.837 -51.921 24.261 4.686 -2.485 -3.084 H20 57J 51 57J H22 H22 H 0 1 N N N 43.062 -52.018 22.952 5.707 -3.292 -1.870 H22 57J 52 57J H23 H23 H 0 1 N N N 41.629 -50.060 26.556 6.851 -2.743 0.356 H23 57J 53 57J H25 H24 H 0 1 N N N 40.165 -49.396 25.755 5.723 -3.236 1.642 H25 57J 54 57J H24 H25 H 0 1 N N N 40.817 -50.993 25.254 5.559 -3.916 0.005 H24 57J 55 # 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 57J N2 N1 SING Y N 1 57J N2 C8 DOUB Y N 2 57J N1 C7 SING Y N 3 57J C1 C2 SING N N 4 57J C8 C6 SING Y N 5 57J C7 C2 DOUB Y N 6 57J C7 C6 SING Y N 7 57J C2 C3 SING Y N 8 57J C6 C5 DOUB Y N 9 57J C3 C4 DOUB Y N 10 57J C5 C4 SING Y N 11 57J C4 C9 SING N N 12 57J O1 C9 DOUB N N 13 57J C9 N3 SING N N 14 57J N3 C14 SING N N 15 57J N3 C10 SING N N 16 57J C14 C13 SING N N 17 57J C10 C11 SING N N 18 57J C13 C12 SING N N 19 57J C11 C12 SING N N 20 57J C12 O3 SING N N 21 57J C12 C15 SING N N 22 57J O3 C22 SING N N 23 57J C15 C16 SING N N 24 57J C22 C21 DOUB Y N 25 57J C22 C17 SING Y N 26 57J C21 C20 SING Y N 27 57J C16 C17 SING N N 28 57J C16 O2 DOUB N N 29 57J C17 C18 DOUB Y N 30 57J C20 C23 SING N N 31 57J C20 C19 DOUB Y N 32 57J C18 C19 SING Y N 33 57J C19 C24 SING N N 34 57J C13 H13 SING N N 35 57J C13 H12 SING N N 36 57J C21 H19 SING N N 37 57J C8 H7 SING N N 38 57J C18 H18 SING N N 39 57J C1 H3 SING N N 40 57J C1 H4 SING N N 41 57J C1 H2 SING N N 42 57J C3 H5 SING N N 43 57J C5 H6 SING N N 44 57J N1 H1 SING N N 45 57J C10 H9 SING N N 46 57J C10 H8 SING N N 47 57J C11 H11 SING N N 48 57J C11 H10 SING N N 49 57J C14 H14 SING N N 50 57J C14 H15 SING N N 51 57J C15 H17 SING N N 52 57J C15 H16 SING N N 53 57J C23 H21 SING N N 54 57J C23 H20 SING N N 55 57J C23 H22 SING N N 56 57J C24 H23 SING N N 57 57J C24 H25 SING N N 58 57J C24 H24 SING N N 59 # 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 57J SMILES ACDLabs 12.01 "N1(CCC2(CC1)Oc3cc(C)c(cc3C(=O)C2)C)C(c4cc(c5c(c4)cnn5)C)=O" 57J InChI InChI 1.03 "InChI=1S/C24H25N3O3/c1-14-9-19-20(28)12-24(30-21(19)10-15(14)2)4-6-27(7-5-24)23(29)17-8-16(3)22-18(11-17)13-25-26-22/h8-11,13H,4-7,12H2,1-3H3,(H,25,26)" 57J InChIKey InChI 1.03 PQQBCUZITMWICX-UHFFFAOYSA-N 57J SMILES_CANONICAL CACTVS 3.385 "Cc1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c4)CC(=O)c2cc1C" 57J SMILES CACTVS 3.385 "Cc1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c4)CC(=O)c2cc1C" 57J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CC(=O)c5cc(c(cc5O4)C)C" 57J SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CC(=O)c5cc(c(cc5O4)C)C" # 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 57J "SYSTEMATIC NAME" ACDLabs 12.01 "6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one" 57J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 57J "Create component" 2015-08-07 RCSB 57J "Initial release" 2015-10-14 RCSB #