data_4JR # _chem_comp.id 4JR _chem_comp.name "2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-11 _chem_comp.pdbx_modified_date 2013-10-25 _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 400.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JR _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 4JZR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4JR N1 N1 N 0 1 Y N N 40.709 18.884 -4.567 -6.857 -0.386 1.008 N1 4JR 1 4JR N3 N3 N 0 1 N N N 42.383 21.992 -4.508 -4.214 0.394 -0.802 N3 4JR 2 4JR C4 C4 C 0 1 Y N N 41.116 20.052 -4.026 -6.511 -0.205 -0.285 C4 4JR 3 4JR C5 C5 C 0 1 N N N 42.485 20.638 -4.051 -5.601 0.877 -0.807 C5 4JR 4 4JR C6 C6 C 0 1 N N N 43.530 22.777 -3.937 -3.331 1.322 -1.520 C6 4JR 5 4JR C7 C7 C 0 1 N N N 44.915 22.516 -4.506 -1.931 0.711 -1.631 C7 4JR 6 4JR C8 C8 C 0 1 N N N 44.953 22.597 -6.032 -1.395 0.419 -0.233 C8 4JR 7 4JR C10 C10 C 0 1 N N N 46.382 22.760 -7.915 0.304 2.027 0.271 C10 4JR 8 4JR C13 C13 C 0 1 Y N N 45.424 25.703 -9.441 3.181 1.512 0.222 C13 4JR 9 4JR C15 C15 C 0 1 Y N N 46.968 27.554 -9.825 5.011 -0.035 0.083 C15 4JR 10 4JR C17 C17 C 0 1 Y N N 47.326 25.937 -8.025 2.757 -0.831 -0.140 C17 4JR 11 4JR C20 C20 C 0 1 Y N N 47.122 30.316 -12.354 8.304 -1.845 -0.040 C20 4JR 12 4JR C21 C21 C 0 1 Y N N 48.318 30.942 -12.021 9.193 -0.803 0.157 C21 4JR 13 4JR C22 C22 C 0 1 Y N N 49.064 30.450 -10.962 8.726 0.488 0.331 C22 4JR 14 4JR C24 C24 C 0 1 N N N 43.770 21.773 -6.571 -2.356 -0.489 0.528 C24 4JR 15 4JR C1 C1 C 0 1 N N N 41.445 17.852 -5.313 -6.424 0.428 2.146 C1 4JR 16 4JR C2 C2 C 0 1 Y N N 39.406 18.796 -4.311 -7.692 -1.469 1.056 C2 4JR 17 4JR C3 C3 C 0 1 Y N N 38.997 19.857 -3.632 -7.828 -1.912 -0.208 C3 4JR 18 4JR N2 N2 N 0 1 Y N N 40.083 20.666 -3.458 -7.096 -1.121 -1.006 N2 4JR 19 4JR C25 C25 C 0 1 N N N 42.435 22.141 -5.922 -3.743 0.161 0.569 C25 4JR 20 4JR C11 C11 C 0 1 N N N 44.994 24.023 -6.544 -0.023 -0.200 -0.307 C11 4JR 21 4JR O O O 0 1 N N N 44.411 24.984 -6.052 0.205 -1.357 -0.591 O 4JR 22 4JR C9 C9 C 0 1 N N N 46.261 22.021 -6.584 -1.190 1.737 0.540 C9 4JR 23 4JR N4 N4 N 0 1 N N N 45.805 24.081 -7.611 0.913 0.721 -0.010 N4 4JR 24 4JR C12 C12 C 0 1 Y N N 46.170 25.248 -8.361 2.287 0.467 0.024 C12 4JR 25 4JR C14 C14 C 0 1 Y N N 45.808 26.835 -10.164 4.537 1.265 0.252 C14 4JR 26 4JR C16 C16 C 0 1 Y N N 47.718 27.070 -8.740 4.113 -1.082 -0.116 C16 4JR 27 4JR C18 C18 C 0 1 Y N N 47.395 28.693 -10.556 6.470 -0.303 0.108 C18 4JR 28 4JR C23 C23 C 0 1 Y N N 48.602 29.345 -10.258 7.370 0.743 0.307 C23 4JR 29 4JR C19 C19 C 0 1 Y N N 46.667 29.208 -11.637 6.946 -1.601 -0.065 C19 4JR 30 4JR H2 H2 H 0 1 N N N 43.125 20.061 -4.735 -5.681 1.758 -0.170 H2 4JR 31 4JR H3 H3 H 0 1 N N N 42.917 20.618 -3.040 -5.892 1.136 -1.825 H3 4JR 32 4JR H4 H4 H 0 1 N N N 43.307 23.843 -4.090 -3.729 1.503 -2.519 H4 4JR 33 4JR H5 H5 H 0 1 N N N 43.571 22.562 -2.859 -3.274 2.264 -0.975 H5 4JR 34 4JR H6 H6 H 0 1 N N N 45.237 21.510 -4.199 -1.983 -0.216 -2.202 H6 4JR 35 4JR H7 H7 H 0 1 N N N 45.610 23.264 -4.097 -1.267 1.413 -2.136 H7 4JR 36 4JR H8 H8 H 0 1 N N N 45.810 22.250 -8.704 0.411 2.687 -0.590 H8 4JR 37 4JR H9 H9 H 0 1 N N N 47.434 22.849 -8.224 0.765 2.476 1.151 H9 4JR 38 4JR H10 H10 H 0 1 N N N 44.529 25.171 -9.727 2.814 2.520 0.349 H10 4JR 39 4JR H11 H11 H 0 1 N N N 47.931 25.592 -7.199 2.061 -1.642 -0.293 H11 4JR 40 4JR H12 H12 H 0 1 N N N 46.536 30.693 -13.180 8.674 -2.850 -0.179 H12 4JR 41 4JR H13 H13 H 0 1 N N N 48.661 31.800 -12.580 10.255 -0.998 0.177 H13 4JR 42 4JR H14 H14 H 0 1 N N N 49.996 30.921 -10.686 9.424 1.297 0.485 H14 4JR 43 4JR H15 H15 H 0 1 N N N 43.691 21.943 -7.655 -2.421 -1.454 0.024 H15 4JR 44 4JR H16 H16 H 0 1 N N N 43.970 20.708 -6.380 -1.992 -0.634 1.545 H16 4JR 45 4JR H17 H17 H 0 1 N N N 42.502 18.144 -5.398 -5.506 0.012 2.563 H17 4JR 46 4JR H18 H18 H 0 1 N N N 41.372 16.892 -4.780 -6.241 1.450 1.813 H18 4JR 47 4JR H19 H19 H 0 1 N N N 41.012 17.747 -6.319 -7.201 0.429 2.910 H19 4JR 48 4JR H20 H20 H 0 1 N N N 38.772 17.976 -4.614 -8.153 -1.888 1.938 H20 4JR 49 4JR H21 H21 H 0 1 N N N 37.993 20.047 -3.282 -8.423 -2.757 -0.524 H21 4JR 50 4JR H22 H22 H 0 1 N N N 42.220 23.193 -6.161 -3.683 1.111 1.099 H22 4JR 51 4JR H23 H23 H 0 1 N N N 41.656 21.499 -6.360 -4.439 -0.501 1.085 H23 4JR 52 4JR H24 H24 H 0 1 N N N 46.190 20.934 -6.733 -1.821 2.529 0.136 H24 4JR 53 4JR H25 H25 H 0 1 N N N 47.110 22.245 -5.921 -1.375 1.597 1.605 H25 4JR 54 4JR H26 H26 H 0 1 N N N 45.204 27.163 -10.997 5.232 2.078 0.406 H26 4JR 55 4JR H27 H27 H 0 1 N N N 48.621 27.588 -8.452 4.478 -2.090 -0.247 H27 4JR 56 4JR H28 H28 H 0 1 N N N 49.201 28.969 -9.441 7.006 1.751 0.443 H28 4JR 57 4JR H29 H29 H 0 1 N N N 45.736 28.739 -11.921 6.253 -2.415 -0.220 H29 4JR 58 # 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 4JR C20 C21 DOUB Y N 1 4JR C20 C19 SING Y N 2 4JR C21 C22 SING Y N 3 4JR C19 C18 DOUB Y N 4 4JR C22 C23 DOUB Y N 5 4JR C18 C23 SING Y N 6 4JR C18 C15 SING N N 7 4JR C14 C15 DOUB Y N 8 4JR C14 C13 SING Y N 9 4JR C15 C16 SING Y N 10 4JR C13 C12 DOUB Y N 11 4JR C16 C17 DOUB Y N 12 4JR C12 C17 SING Y N 13 4JR C12 N4 SING N N 14 4JR C10 N4 SING N N 15 4JR C10 C9 SING N N 16 4JR N4 C11 SING N N 17 4JR C9 C8 SING N N 18 4JR C24 C8 SING N N 19 4JR C24 C25 SING N N 20 4JR C11 O DOUB N N 21 4JR C11 C8 SING N N 22 4JR C8 C7 SING N N 23 4JR C25 N3 SING N N 24 4JR C1 N1 SING N N 25 4JR N1 C2 SING Y N 26 4JR N1 C4 SING Y N 27 4JR N3 C5 SING N N 28 4JR N3 C6 SING N N 29 4JR C7 C6 SING N N 30 4JR C2 C3 DOUB Y N 31 4JR C5 C4 SING N N 32 4JR C4 N2 DOUB Y N 33 4JR C3 N2 SING Y N 34 4JR C5 H2 SING N N 35 4JR C5 H3 SING N N 36 4JR C6 H4 SING N N 37 4JR C6 H5 SING N N 38 4JR C7 H6 SING N N 39 4JR C7 H7 SING N N 40 4JR C10 H8 SING N N 41 4JR C10 H9 SING N N 42 4JR C13 H10 SING N N 43 4JR C17 H11 SING N N 44 4JR C20 H12 SING N N 45 4JR C21 H13 SING N N 46 4JR C22 H14 SING N N 47 4JR C24 H15 SING N N 48 4JR C24 H16 SING N N 49 4JR C1 H17 SING N N 50 4JR C1 H18 SING N N 51 4JR C1 H19 SING N N 52 4JR C2 H20 SING N N 53 4JR C3 H21 SING N N 54 4JR C25 H22 SING N N 55 4JR C25 H23 SING N N 56 4JR C9 H24 SING N N 57 4JR C9 H25 SING N N 58 4JR C14 H26 SING N N 59 4JR C16 H27 SING N N 60 4JR C23 H28 SING N N 61 4JR C19 H29 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 4JR SMILES ACDLabs 12.01 "O=C3N(c2ccc(c1ccccc1)cc2)CCC34CCN(CC4)Cc5nccn5C" 4JR InChI InChI 1.03 "InChI=1S/C25H28N4O/c1-27-18-14-26-23(27)19-28-15-11-25(12-16-28)13-17-29(24(25)30)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,14,18H,11-13,15-17,19H2,1H3" 4JR InChIKey InChI 1.03 QFZKAEGCEQQJEP-UHFFFAOYSA-N 4JR SMILES_CANONICAL CACTVS 3.370 "Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O" 4JR SMILES CACTVS 3.370 "Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O" 4JR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5" 4JR SMILES "OpenEye OEToolkits" 1.7.6 "Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5" # 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 4JR "SYSTEMATIC NAME" ACDLabs 12.01 "2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one" 4JR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-[(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decan-1-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 4JR "Create component" 2013-04-11 PDBJ 4JR "Initial release" 2013-10-30 RCSB #