data_7RY # _chem_comp.id 7RY _chem_comp.name "N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "antagonist AZ10606120" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 422.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7RY _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 5U1W _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 7RY C10 C1 C 0 1 N N N -2.378 -21.248 -21.811 5.756 0.095 -0.112 C10 7RY 1 7RY N12 N1 N 0 1 N N N -2.542 -23.332 -23.241 8.000 1.074 -0.147 N12 7RY 2 7RY C13 C2 C 0 1 N N N -3.304 -23.725 -24.433 9.440 0.865 0.054 C13 7RY 3 7RY C17 C3 C 0 1 Y N N -2.480 -18.610 -15.200 -1.138 -2.429 -0.132 C17 7RY 4 7RY C21 C4 C 0 1 N N N -3.843 -14.143 -14.805 -3.337 1.161 -0.925 C21 7RY 5 7RY C22 C5 C 0 1 N N N -3.217 -13.561 -13.473 -4.762 1.055 -0.379 C22 7RY 6 7RY C24 C6 C 0 1 N N N -1.128 -13.267 -12.163 -6.151 0.985 1.697 C24 7RY 7 7RY C26 C7 C 0 1 N N N -2.769 -11.432 -12.276 -7.021 2.123 -0.350 C26 7RY 8 7RY C28 C8 C 0 1 N N N -3.484 -11.983 -11.015 -7.649 0.807 -0.815 C28 7RY 9 7RY C01 C9 C 0 1 Y N N -2.362 -19.997 -15.407 -0.418 -3.558 0.243 C01 7RY 10 7RY C02 C10 C 0 1 Y N N -2.477 -20.526 -16.694 0.938 -3.519 0.370 C02 7RY 11 7RY C03 C11 C 0 1 Y N N -2.714 -19.664 -17.802 1.634 -2.324 0.120 C03 7RY 12 7RY C04 C12 C 0 1 Y N N -2.831 -18.301 -17.604 0.910 -1.169 -0.263 C04 7RY 13 7RY C05 C13 C 0 1 Y N N -3.067 -17.448 -18.711 1.608 0.027 -0.513 C05 7RY 14 7RY C06 C14 C 0 1 Y N N -3.170 -18.044 -19.981 2.965 0.025 -0.375 C06 7RY 15 7RY C07 C15 C 0 1 Y N N -3.039 -19.446 -20.115 3.625 -1.150 0.007 C07 7RY 16 7RY N08 N2 N 0 1 Y N N -2.821 -20.207 -19.058 2.965 -2.265 0.244 N08 7RY 17 7RY N09 N3 N 0 1 N N N -3.153 -20.059 -21.447 5.005 -1.138 0.143 N09 7RY 18 7RY C11 C16 C 0 1 N N N -3.322 -22.288 -22.480 7.248 -0.162 0.108 C11 7RY 19 7RY C14 C17 C 0 1 N N N -2.555 -23.307 -25.722 10.188 2.171 -0.220 C14 7RY 20 7RY O15 O1 O 0 1 N N N -2.627 -24.360 -26.646 9.809 3.150 0.749 O15 7RY 21 7RY C16 C18 C 0 1 Y N N -2.716 -17.755 -16.284 -0.492 -1.238 -0.392 C16 7RY 22 7RY N18 N4 N 0 1 N N N -2.844 -16.266 -16.071 -1.221 -0.109 -0.769 N18 7RY 23 7RY C19 C19 C 0 1 N N N -3.726 -15.699 -14.993 -2.516 0.005 -0.415 C19 7RY 24 7RY O20 O2 O 0 1 N N N -4.349 -16.422 -14.294 -3.021 -0.822 0.314 O20 7RY 25 7RY C23 C20 C 0 1 N N N -1.795 -13.938 -13.344 -4.726 1.091 1.151 C23 7RY 26 7RY C25 C21 C 0 1 N N N -1.317 -11.814 -12.153 -6.985 2.159 1.179 C25 7RY 27 7RY C27 C22 C 0 1 N N N -3.427 -12.067 -13.435 -5.596 2.229 -0.897 C27 7RY 28 7RY C29 C23 C 0 1 N N N -3.333 -13.506 -10.924 -6.815 -0.366 -0.297 C29 7RY 29 7RY C30 C24 C 0 1 N N N -1.846 -13.821 -10.876 -6.779 -0.331 1.232 C30 7RY 30 7RY C31 C25 C 0 1 N N N -3.927 -14.129 -12.226 -5.390 -0.260 -0.843 C31 7RY 31 7RY H1 H1 H 0 1 N N N -1.930 -21.686 -20.907 5.590 0.415 -1.140 H1 7RY 32 7RY H2 H2 H 0 1 N N N -1.582 -20.967 -22.516 5.417 0.874 0.571 H2 7RY 33 7RY H3 H3 H 0 1 N N N -2.395 -24.131 -22.658 7.660 1.829 0.428 H3 7RY 34 7RY H5 H5 H 0 1 N N N -4.288 -23.233 -24.411 9.621 0.551 1.083 H5 7RY 35 7RY H6 H6 H 0 1 N N N -3.439 -24.817 -24.432 9.794 0.092 -0.628 H6 7RY 36 7RY H7 H7 H 0 1 N N N -2.388 -18.204 -14.203 -2.212 -2.486 -0.226 H7 7RY 37 7RY H8 H8 H 0 1 N N N -3.336 -13.661 -15.654 -3.363 1.136 -2.015 H8 7RY 38 7RY H9 H9 H 0 1 N N N -4.911 -13.881 -14.818 -2.890 2.099 -0.594 H9 7RY 39 7RY H10 H10 H 0 1 N N N -0.060 -13.527 -12.129 -6.126 1.010 2.786 H10 7RY 40 7RY H11 H11 H 0 1 N N N -2.876 -10.338 -12.316 -7.615 2.959 -0.719 H11 7RY 41 7RY H12 H12 H 0 1 N N N -3.041 -11.523 -10.119 -8.664 0.732 -0.426 H12 7RY 42 7RY H13 H13 H 0 1 N N N -4.553 -11.729 -11.067 -7.675 0.782 -1.904 H13 7RY 43 7RY H14 H14 H 0 1 N N N -2.182 -20.654 -14.569 -0.942 -4.482 0.438 H14 7RY 44 7RY H15 H15 H 0 1 N N N -2.386 -21.591 -16.849 1.478 -4.406 0.663 H15 7RY 45 7RY H16 H16 H 0 1 N N N -3.164 -16.380 -18.584 1.083 0.924 -0.807 H16 7RY 46 7RY H17 H17 H 0 1 N N N -3.349 -17.432 -20.853 3.529 0.927 -0.561 H17 7RY 47 7RY H18 H18 H 0 1 N N N -2.907 -19.349 -22.106 5.474 -1.945 0.407 H18 7RY 48 7RY H19 H19 H 0 1 N N N -3.994 -21.765 -23.177 7.414 -0.482 1.137 H19 7RY 49 7RY H20 H20 H 0 1 N N N -3.917 -22.785 -21.700 7.587 -0.941 -0.574 H20 7RY 50 7RY H21 H21 H 0 1 N N N -1.502 -23.094 -25.486 11.262 1.994 -0.157 H21 7RY 51 7RY H22 H22 H 0 1 N N N -3.025 -22.408 -26.148 9.937 2.530 -1.218 H22 7RY 52 7RY H23 H23 H 0 1 N N N -2.170 -24.115 -27.442 10.246 4.005 0.636 H23 7RY 53 7RY H24 H24 H 0 1 N N N -2.330 -15.642 -16.660 -0.795 0.593 -1.285 H24 7RY 54 7RY H25 H25 H 0 1 N N N -1.728 -15.028 -13.215 -4.132 0.255 1.520 H25 7RY 55 7RY H26 H26 H 0 1 N N N -1.266 -13.644 -14.263 -4.279 2.028 1.482 H26 7RY 56 7RY H27 H27 H 0 1 N N N -0.763 -11.378 -12.997 -8.000 2.083 1.568 H27 7RY 57 7RY H28 H28 H 0 1 N N N -0.923 -11.411 -11.208 -6.537 3.096 1.510 H28 7RY 58 7RY H29 H29 H 0 1 N N N -3.016 -11.630 -14.357 -5.149 3.166 -0.566 H29 7RY 59 7RY H30 H30 H 0 1 N N N -4.507 -11.864 -13.382 -5.622 2.204 -1.986 H30 7RY 60 7RY H31 H31 H 0 1 N N N -3.850 -13.900 -10.037 -7.262 -1.304 -0.628 H31 7RY 61 7RY H32 H32 H 0 1 N N N -1.708 -14.911 -10.824 -6.185 -1.167 1.601 H32 7RY 62 7RY H33 H33 H 0 1 N N N -1.404 -13.352 -9.984 -7.794 -0.406 1.622 H33 7RY 63 7RY H34 H34 H 0 1 N N N -5.000 -13.894 -12.282 -5.416 -0.286 -1.933 H34 7RY 64 7RY H35 H35 H 0 1 N N N -3.792 -15.220 -12.199 -4.796 -1.097 -0.474 H35 7RY 65 # # 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 7RY O15 C14 SING N N 1 7RY C14 C13 SING N N 2 7RY C13 N12 SING N N 3 7RY N12 C11 SING N N 4 7RY C11 C10 SING N N 5 7RY C10 N09 SING N N 6 7RY N09 C07 SING N N 7 7RY C07 C06 DOUB Y N 8 7RY C07 N08 SING Y N 9 7RY C06 C05 SING Y N 10 7RY N08 C03 DOUB Y N 11 7RY C05 C04 DOUB Y N 12 7RY C03 C04 SING Y N 13 7RY C03 C02 SING Y N 14 7RY C04 C16 SING Y N 15 7RY C02 C01 DOUB Y N 16 7RY C16 N18 SING N N 17 7RY C16 C17 DOUB Y N 18 7RY N18 C19 SING N N 19 7RY C01 C17 SING Y N 20 7RY C19 C21 SING N N 21 7RY C19 O20 DOUB N N 22 7RY C21 C22 SING N N 23 7RY C22 C27 SING N N 24 7RY C22 C23 SING N N 25 7RY C22 C31 SING N N 26 7RY C27 C26 SING N N 27 7RY C23 C24 SING N N 28 7RY C26 C25 SING N N 29 7RY C26 C28 SING N N 30 7RY C31 C29 SING N N 31 7RY C24 C25 SING N N 32 7RY C24 C30 SING N N 33 7RY C28 C29 SING N N 34 7RY C29 C30 SING N N 35 7RY C10 H1 SING N N 36 7RY C10 H2 SING N N 37 7RY N12 H3 SING N N 38 7RY C13 H5 SING N N 39 7RY C13 H6 SING N N 40 7RY C17 H7 SING N N 41 7RY C21 H8 SING N N 42 7RY C21 H9 SING N N 43 7RY C24 H10 SING N N 44 7RY C26 H11 SING N N 45 7RY C28 H12 SING N N 46 7RY C28 H13 SING N N 47 7RY C01 H14 SING N N 48 7RY C02 H15 SING N N 49 7RY C05 H16 SING N N 50 7RY C06 H17 SING N N 51 7RY N09 H18 SING N N 52 7RY C11 H19 SING N N 53 7RY C11 H20 SING N N 54 7RY C14 H21 SING N N 55 7RY C14 H22 SING N N 56 7RY O15 H23 SING N N 57 7RY N18 H24 SING N N 58 7RY C23 H25 SING N N 59 7RY C23 H26 SING N N 60 7RY C25 H27 SING N N 61 7RY C25 H28 SING N N 62 7RY C27 H29 SING N N 63 7RY C27 H30 SING N N 64 7RY C29 H31 SING N N 65 7RY C30 H32 SING N N 66 7RY C30 H33 SING N N 67 7RY C31 H34 SING N N 68 7RY C31 H35 SING N N 69 # # 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 7RY SMILES ACDLabs 12.01 "C(Nc5ccc1c(cccc1NC(CC43CC2CC(CC(C2)C3)C4)=O)n5)CNCCO" 7RY InChI InChI 1.03 "InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)/t17-,18+,19-,25-" 7RY InChIKey InChI 1.03 FQMZXMVHHKXGTM-DXSJEHQWSA-N 7RY SMILES_CANONICAL CACTVS 3.385 "OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1" 7RY SMILES CACTVS 3.385 "OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1" 7RY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccc(n2)NCCNCCO)c(c1)NC(=O)CC34CC5CC(C3)CC(C5)C4" 7RY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccc(n2)NCCNCCO)c(c1)NC(=O)CC34CC5CC(C3)CC(C5)C4" # # 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 7RY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide" 7RY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1-adamantyl)-~{N}-[2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7RY "Create component" 2016-12-02 RCSB 7RY "Initial release" 2017-01-04 RCSB 7RY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7RY _pdbx_chem_comp_synonyms.name "antagonist AZ10606120" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##