data_S05 # _chem_comp.id S05 _chem_comp.name "3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-18 _chem_comp.pdbx_modified_date 2012-02-17 _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 310.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S05 _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 3QQP _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 S05 C1 C1 C 0 1 Y N N 7.964 2.175 11.749 4.095 -0.453 -0.618 C1 S05 1 S05 C2 C2 C 0 1 N N N 8.717 3.033 12.762 4.058 -1.957 -0.686 C2 S05 2 S05 C3 C3 C 0 1 N N N 7.724 3.938 13.541 2.992 -2.509 0.261 C3 S05 3 S05 C4 C4 C 0 1 N N N 6.388 3.270 13.937 1.665 -1.789 -0.012 C4 S05 4 S05 N5 N5 N 0 1 N N N 6.286 1.844 13.437 1.854 -0.366 0.303 N5 S05 5 S05 C6 C6 C 0 1 Y N N 6.735 1.610 12.091 3.017 0.277 -0.142 C6 S05 6 S05 C13 C13 C 0 1 Y N N 6.012 0.863 11.152 3.082 1.665 -0.098 C13 S05 7 S05 C14 C14 C 0 1 Y N N 6.532 0.660 9.870 4.220 2.318 -0.529 C14 S05 8 S05 C15 C15 C 0 1 Y N N 7.773 1.211 9.537 5.296 1.589 -1.002 C15 S05 9 S05 C16 C16 C 0 1 Y N N 8.485 1.979 10.471 5.232 0.209 -1.049 C16 S05 10 S05 C21 C21 C 0 1 N N N 6.295 0.818 14.352 0.924 0.309 1.007 C21 S05 11 S05 O22 O22 O 0 1 N N N 5.636 0.907 15.393 1.221 1.346 1.569 O22 S05 12 S05 N23 N23 N 0 1 N N N 6.983 -0.332 14.165 -0.335 -0.165 1.089 N23 S05 13 S05 C24 C24 C 0 1 N N N 6.235 -1.544 13.637 -0.765 -1.295 0.254 C24 S05 14 S05 C25 C25 C 0 1 N N N 6.773 -2.919 14.091 -2.030 -0.889 -0.510 C25 S05 15 S05 C26 C26 C 0 1 N N N 8.222 -2.896 14.618 -3.088 -0.404 0.484 C26 S05 16 S05 C27 C27 C 0 1 N N N 9.075 -1.731 14.070 -2.561 0.823 1.232 C27 S05 17 S05 C28 C28 C 0 1 N N N 8.471 -0.339 14.373 -1.301 0.433 2.020 C28 S05 18 S05 C38 C38 C 0 1 Y N N 8.254 -2.869 16.141 -4.345 -0.036 -0.261 C38 S05 19 S05 N39 N39 N 0 1 Y N N 9.181 -3.495 16.854 -5.631 -0.202 0.177 N39 S05 20 S05 C40 C40 C 0 1 Y N N 8.894 -3.237 18.129 -6.447 0.258 -0.796 C40 S05 21 S05 N41 N41 N 0 1 Y N N 7.806 -2.459 18.181 -5.715 0.688 -1.787 N41 S05 22 S05 C42 C42 C 0 1 Y N N 7.403 -2.223 16.936 -4.419 0.524 -1.484 C42 S05 23 S05 H2 H2 H 0 1 N N N 9.243 2.378 13.472 3.828 -2.266 -1.705 H2 S05 24 S05 H2A H2A H 0 1 N N N 9.444 3.665 12.232 5.032 -2.354 -0.401 H2A S05 25 S05 H3 H3 H 0 1 N N N 8.223 4.256 14.468 2.870 -3.578 0.089 H3 S05 26 S05 H3A H3A H 0 1 N N N 7.486 4.799 12.899 3.296 -2.336 1.293 H3A S05 27 S05 H4 H4 H 0 1 N N N 6.313 3.262 15.034 1.393 -1.902 -1.061 H4 S05 28 S05 H4A H4A H 0 1 N N N 5.563 3.853 13.501 0.882 -2.207 0.621 H4A S05 29 S05 H13 H13 H 0 1 N N N 5.053 0.444 11.418 2.241 2.233 0.271 H13 S05 30 S05 H14 H14 H 0 1 N N N 5.980 0.083 9.143 4.271 3.396 -0.496 H14 S05 31 S05 H15 H15 H 0 1 N N N 8.187 1.044 8.553 6.187 2.099 -1.337 H15 S05 32 S05 H16 H16 H 0 1 N N N 9.434 2.417 10.200 6.075 -0.355 -1.419 H16 S05 33 S05 H24 H24 H 0 1 N N N 5.195 -1.466 13.986 0.024 -1.547 -0.454 H24 S05 34 S05 H24A H24A H 0 0 N N N 6.294 -1.514 12.539 -0.981 -2.156 0.886 H24A S05 35 S05 H25 H25 H 0 1 N N N 6.125 -3.283 14.902 -1.791 -0.087 -1.209 H25 S05 36 S05 H25A H25A H 0 0 N N N 6.740 -3.596 13.225 -2.414 -1.749 -1.059 H25A S05 37 S05 H26 H26 H 0 1 N N N 8.673 -3.828 14.245 -3.307 -1.198 1.197 H26 S05 38 S05 H27 H27 H 0 1 N N N 10.070 -1.784 14.536 -2.318 1.609 0.517 H27 S05 39 S05 H27A H27A H 0 0 N N N 9.151 -1.843 12.978 -3.324 1.182 1.923 H27A S05 40 S05 H28 H28 H 0 1 N N N 8.928 0.401 13.699 -1.560 -0.290 2.794 H28 S05 41 S05 H28A H28A H 0 0 N N N 8.685 -0.079 15.420 -0.866 1.322 2.478 H28A S05 42 S05 H40 H40 H 0 1 N N N 9.449 -3.597 18.982 -7.526 0.268 -0.759 H40 S05 43 S05 H42 H42 H 0 1 N N N 6.556 -1.627 16.631 -3.582 0.793 -2.111 H42 S05 44 S05 HN39 HN39 H 0 0 N N N 9.939 -4.047 16.506 -5.905 -0.580 1.027 HN39 S05 45 # 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 S05 C16 C1 DOUB Y N 1 S05 C1 C6 SING Y N 2 S05 C1 C2 SING N N 3 S05 C2 C3 SING N N 4 S05 C2 H2 SING N N 5 S05 C2 H2A SING N N 6 S05 C3 C4 SING N N 7 S05 C3 H3 SING N N 8 S05 C3 H3A SING N N 9 S05 N5 C4 SING N N 10 S05 C4 H4 SING N N 11 S05 C4 H4A SING N N 12 S05 C6 N5 SING N N 13 S05 N5 C21 SING N N 14 S05 C13 C6 DOUB Y N 15 S05 C14 C13 SING Y N 16 S05 C13 H13 SING N N 17 S05 C15 C14 DOUB Y N 18 S05 C14 H14 SING N N 19 S05 C15 C16 SING Y N 20 S05 C15 H15 SING N N 21 S05 C16 H16 SING N N 22 S05 N23 C21 SING N N 23 S05 C21 O22 DOUB N N 24 S05 C24 N23 SING N N 25 S05 N23 C28 SING N N 26 S05 C24 C25 SING N N 27 S05 C24 H24 SING N N 28 S05 C24 H24A SING N N 29 S05 C25 C26 SING N N 30 S05 C25 H25 SING N N 31 S05 C25 H25A SING N N 32 S05 C27 C26 SING N N 33 S05 C26 C38 SING N N 34 S05 C26 H26 SING N N 35 S05 C27 C28 SING N N 36 S05 C27 H27 SING N N 37 S05 C27 H27A SING N N 38 S05 C28 H28 SING N N 39 S05 C28 H28A SING N N 40 S05 C38 N39 SING Y N 41 S05 C38 C42 DOUB Y N 42 S05 N39 C40 SING Y N 43 S05 C40 N41 DOUB Y N 44 S05 C40 H40 SING N N 45 S05 C42 N41 SING Y N 46 S05 C42 H42 SING N N 47 S05 N39 HN39 SING N N 48 # 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 S05 SMILES ACDLabs 12.01 "O=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4" S05 SMILES_CANONICAL CACTVS 3.370 "O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34" S05 SMILES CACTVS 3.370 "O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34" S05 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CCCN2C(=O)N3CCC(CC3)c4cnc[nH]4" S05 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CCCN2C(=O)N3CCC(CC3)c4cnc[nH]4" S05 InChI InChI 1.03 "InChI=1S/C18H22N4O/c23-18(22-9-3-5-15-4-1-2-6-17(15)22)21-10-7-14(8-11-21)16-12-19-13-20-16/h1-2,4,6,12-14H,3,5,7-11H2,(H,19,20)" S05 InChIKey InChI 1.03 UTSIHHDNMUZNMG-UHFFFAOYSA-N # 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 S05 "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone" S05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3,4-dihydro-2H-quinolin-1-yl-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S05 "Create component" 2011-02-18 RCSB S05 "Modify aromatic_flag" 2011-06-04 RCSB S05 "Modify descriptor" 2011-06-04 RCSB #