data_1M7 # _chem_comp.id 1M7 _chem_comp.name "(4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-26 _chem_comp.pdbx_modified_date 2013-04-05 _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 335.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1M7 _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 4JPE _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 1M7 C1 C1 C 0 1 Y N N 26.922 15.528 9.471 -1.814 1.016 -0.017 C1 1M7 1 1M7 C2 C2 C 0 1 Y N N 27.693 14.362 9.199 -1.614 2.395 -0.009 C2 1M7 2 1M7 C3 C3 C 0 1 Y N N 27.062 13.195 8.692 -0.333 2.897 -0.082 C3 1M7 3 1M7 C4 C4 C 0 1 Y N N 25.661 13.167 8.442 0.761 2.044 -0.163 C4 1M7 4 1M7 C5 C5 C 0 1 Y N N 24.886 14.329 8.711 0.568 0.678 -0.165 C5 1M7 5 1M7 C6 C6 C 0 1 Y N N 25.520 15.495 9.217 -0.718 0.164 -0.088 C6 1M7 6 1M7 C7 C7 C 0 1 N N N 24.990 11.898 7.902 2.130 2.665 -0.253 C7 1M7 7 1M7 C8 C8 C 0 1 N N N 23.472 11.782 8.196 3.210 1.651 0.115 C8 1M7 8 1M7 C9 C9 C 0 1 N N N 22.770 13.092 7.768 2.988 0.382 -0.719 C9 1M7 9 1M7 C10 C10 C 0 1 N N R 23.379 14.352 8.432 1.712 -0.295 -0.235 C10 1M7 10 1M7 C11 C11 C 0 1 Y N N 27.510 16.727 9.963 -3.189 0.461 0.058 C11 1M7 11 1M7 C12 C12 C 0 1 N N N 23.083 15.572 7.543 1.356 -1.451 -1.143 C12 1M7 12 1M7 N13 N13 N 0 1 N N N 22.280 16.410 8.225 1.396 -2.543 -0.348 N13 1M7 13 1M7 C14 C14 C 0 1 N N N 22.047 15.854 9.448 1.733 -2.194 0.937 C14 1M7 14 1M7 N15 N15 N 0 1 N N N 22.618 14.712 9.631 1.929 -0.919 1.077 N15 1M7 15 1M7 O16 O16 O 0 1 N N N 23.512 15.730 6.395 1.093 -1.408 -2.326 O16 1M7 16 1M7 C17 C17 C 0 1 N N N 21.775 17.687 7.706 1.118 -3.910 -0.796 C17 1M7 17 1M7 N18 N18 N 0 1 N N N 21.250 16.531 10.344 1.850 -3.099 1.964 N18 1M7 18 1M7 C19 C19 C 0 1 Y N N 28.733 17.228 9.432 -3.406 -0.919 0.057 C19 1M7 19 1M7 N20 N20 N 0 1 Y N N 29.265 18.375 9.889 -4.646 -1.372 0.125 N20 1M7 20 1M7 C21 C21 C 0 1 Y N N 28.588 19.029 10.852 -5.668 -0.542 0.192 C21 1M7 21 1M7 N22 N22 N 0 1 Y N N 27.423 18.656 11.406 -5.507 0.767 0.195 N22 1M7 22 1M7 C23 C23 C 0 1 Y N N 26.881 17.510 10.966 -4.300 1.303 0.136 C23 1M7 23 1M7 C24 C24 C 0 1 N N N 22.851 10.623 7.377 4.590 2.236 -0.189 C24 1M7 24 1M7 C25 C25 C 0 1 N N N 23.222 11.487 9.701 3.111 1.311 1.604 C25 1M7 25 1M7 H1 H1 H 0 1 N N N 28.758 14.365 9.378 -2.458 3.066 0.052 H1 1M7 26 1M7 H2 H2 H 0 1 N N N 27.655 12.314 8.493 -0.178 3.966 -0.076 H2 1M7 27 1M7 H3 H3 H 0 1 N N N 24.927 16.376 9.414 -0.869 -0.905 -0.094 H3 1M7 28 1M7 H4 H4 H 0 1 N N N 25.492 11.029 8.352 2.298 3.016 -1.271 H4 1M7 29 1M7 H5 H5 H 0 1 N N N 25.129 11.877 6.811 2.185 3.512 0.431 H5 1M7 30 1M7 H6 H6 H 0 1 N N N 22.856 13.195 6.676 2.887 0.647 -1.771 H6 1M7 31 1M7 H7 H7 H 0 1 N N N 21.708 13.028 8.047 3.834 -0.294 -0.590 H7 1M7 32 1M7 H8 H8 H 0 1 N N N 21.143 18.169 8.467 2.043 -4.377 -1.133 H8 1M7 33 1M7 H9 H9 H 0 1 N N N 22.623 18.345 7.463 0.700 -4.485 0.031 H9 1M7 34 1M7 H10 H10 H 0 1 N N N 21.181 17.505 6.798 0.403 -3.885 -1.618 H10 1M7 35 1M7 H11 H11 H 0 1 N N N 21.064 16.138 11.244 1.691 -4.042 1.801 H11 1M7 36 1M7 H12 H12 H 0 1 N N N 20.857 17.416 10.094 2.091 -2.795 2.853 H12 1M7 37 1M7 H13 H13 H 0 1 N N N 29.240 16.679 8.652 -2.574 -1.606 0.002 H13 1M7 38 1M7 H14 H14 H 0 1 N N N 29.026 19.947 11.216 -6.668 -0.946 0.246 H14 1M7 39 1M7 H15 H15 H 0 1 N N N 25.944 17.175 11.385 -4.176 2.376 0.144 H15 1M7 40 1M7 H16 H16 H 0 1 N N N 23.331 9.675 7.660 4.735 3.146 0.394 H16 1M7 41 1M7 H17 H17 H 0 1 N N N 21.772 10.564 7.585 5.359 1.509 0.075 H17 1M7 42 1M7 H18 H18 H 0 1 N N N 23.008 10.807 6.304 4.660 2.470 -1.251 H18 1M7 43 1M7 H19 H19 H 0 1 N N N 23.653 12.295 10.310 2.129 0.888 1.815 H19 1M7 44 1M7 H20 H20 H 0 1 N N N 22.140 11.425 9.887 3.883 0.587 1.863 H20 1M7 45 1M7 H21 H21 H 0 1 N N N 23.696 10.532 9.971 3.251 2.218 2.193 H21 1M7 46 # 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 1M7 O16 C12 DOUB N N 1 1M7 C24 C8 SING N N 2 1M7 C12 N13 SING N N 3 1M7 C12 C10 SING N N 4 1M7 C17 N13 SING N N 5 1M7 C9 C8 SING N N 6 1M7 C9 C10 SING N N 7 1M7 C7 C8 SING N N 8 1M7 C7 C4 SING N N 9 1M7 C8 C25 SING N N 10 1M7 N13 C14 SING N N 11 1M7 C10 C5 SING N N 12 1M7 C10 N15 SING N N 13 1M7 C4 C3 DOUB Y N 14 1M7 C4 C5 SING Y N 15 1M7 C3 C2 SING Y N 16 1M7 C5 C6 DOUB Y N 17 1M7 C2 C1 DOUB Y N 18 1M7 C6 C1 SING Y N 19 1M7 C19 N20 DOUB Y N 20 1M7 C19 C11 SING Y N 21 1M7 C14 N15 DOUB N N 22 1M7 C14 N18 SING N N 23 1M7 C1 C11 SING N N 24 1M7 N20 C21 SING Y N 25 1M7 C11 C23 DOUB Y N 26 1M7 C21 N22 DOUB Y N 27 1M7 C23 N22 SING Y N 28 1M7 C2 H1 SING N N 29 1M7 C3 H2 SING N N 30 1M7 C6 H3 SING N N 31 1M7 C7 H4 SING N N 32 1M7 C7 H5 SING N N 33 1M7 C9 H6 SING N N 34 1M7 C9 H7 SING N N 35 1M7 C17 H8 SING N N 36 1M7 C17 H9 SING N N 37 1M7 C17 H10 SING N N 38 1M7 N18 H11 SING N N 39 1M7 N18 H12 SING N N 40 1M7 C19 H13 SING N N 41 1M7 C21 H14 SING N N 42 1M7 C23 H15 SING N N 43 1M7 C24 H16 SING N N 44 1M7 C24 H17 SING N N 45 1M7 C24 H18 SING N N 46 1M7 C25 H19 SING N N 47 1M7 C25 H20 SING N N 48 1M7 C25 H21 SING N N 49 # 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 1M7 SMILES ACDLabs 12.01 "O=C1N(C(=NC14c3c(ccc(c2cncnc2)c3)CC(C4)(C)C)N)C" 1M7 InChI InChI 1.03 "InChI=1S/C19H21N5O/c1-18(2)7-13-5-4-12(14-8-21-11-22-9-14)6-15(13)19(10-18)16(25)24(3)17(20)23-19/h4-6,8-9,11H,7,10H2,1-3H3,(H2,20,23)/t19-/m1/s1" 1M7 InChIKey InChI 1.03 UPOMBIAVTOFWMY-LJQANCHMSA-N 1M7 SMILES_CANONICAL CACTVS 3.370 "CN1C(=N[C@@]2(CC(C)(C)Cc3ccc(cc23)c4cncnc4)C1=O)N" 1M7 SMILES CACTVS 3.370 "CN1C(=N[C]2(CC(C)(C)Cc3ccc(cc23)c4cncnc4)C1=O)N" 1M7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(Cc2ccc(cc2[C@]3(C1)C(=O)N(C(=N3)N)C)c4cncnc4)C" 1M7 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(Cc2ccc(cc2C3(C1)C(=O)N(C(=N3)N)C)c4cncnc4)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 1M7 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one" 1M7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-2'-azanyl-2,2,3'-trimethyl-6-pyrimidin-5-yl-spiro[1,3-dihydronaphthalene-4,5'-imidazole]-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 1M7 "Create component" 2013-03-26 RCSB 1M7 "Initial release" 2013-04-10 RCSB #