data_OS8 # _chem_comp.id OS8 _chem_comp.name "(4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _chem_comp.pdbx_modified_date 2020-04-10 _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 422.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OS8 _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 6YIM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OS8 C4 C1 C 0 1 N N N 26.634 34.554 26.379 -7.197 1.012 0.060 C4 OS8 1 OS8 C14 C2 C 0 1 N N N 26.956 44.778 21.519 3.982 -2.439 -0.394 C14 OS8 2 OS8 C5 C3 C 0 1 Y N N 26.350 36.984 26.922 -5.822 -0.911 -0.004 C5 OS8 3 OS8 C6 C4 C 0 1 Y N N 26.008 37.654 28.050 -5.798 -2.142 0.627 C6 OS8 4 OS8 C11 C5 C 0 1 N N N 29.157 41.660 23.965 0.300 -0.152 -0.417 C11 OS8 5 OS8 C7 C6 C 0 1 Y N N 26.328 39.001 28.168 -4.588 -2.747 0.928 C7 OS8 6 OS8 C8 C7 C 0 1 Y N N 26.980 39.638 27.125 -3.399 -2.130 0.606 C8 OS8 7 OS8 C9 C8 C 0 1 Y N N 27.316 38.944 25.949 -3.406 -0.887 -0.036 C9 OS8 8 OS8 C10 C9 C 0 1 N N N 28.027 39.637 24.847 -2.135 -0.223 -0.380 C10 OS8 9 OS8 C12 C10 C 0 1 N N N 28.189 42.233 22.952 1.471 -1.027 0.035 C12 OS8 10 OS8 C13 C11 C 0 1 N N N 27.527 43.463 23.559 2.790 -0.337 -0.321 C13 OS8 11 OS8 N1 N1 N 0 1 N N N 25.889 35.606 26.888 -7.044 -0.282 -0.290 N1 OS8 12 OS8 N2 N2 N 0 1 N N N 28.422 40.981 25.017 -0.962 -0.812 -0.075 N2 OS8 13 OS8 C3 C12 C 0 1 N N N 28.022 34.875 25.866 -6.094 1.712 0.809 C3 OS8 14 OS8 N3 N3 N 0 1 N N N 26.412 44.049 22.738 3.911 -1.113 0.224 N3 OS8 15 OS8 C1 C13 C 0 1 N N N 27.318 34.724 23.448 -3.702 2.401 0.679 C1 OS8 16 OS8 C2 C14 C 0 1 N N R 27.945 35.588 24.521 -4.950 2.062 -0.139 C2 OS8 17 OS8 C15 C15 C 0 1 N N N 25.812 45.532 20.880 5.184 -3.190 0.192 C15 OS8 18 OS8 C16 C16 C 0 1 N N N 24.761 44.539 20.395 6.457 -2.497 -0.298 C16 OS8 19 OS8 C17 C17 C 0 1 Y N N 24.336 43.539 21.462 6.328 -1.006 -0.110 C17 OS8 20 OS8 C18 C18 C 0 1 Y N N 23.153 42.847 21.334 7.479 -0.237 -0.182 C18 OS8 21 OS8 C19 C19 C 0 1 Y N N 22.764 41.945 22.302 7.419 1.132 -0.022 C19 OS8 22 OS8 C20 C20 C 0 1 Y N N 23.545 41.721 23.399 6.198 1.747 0.212 C20 OS8 23 OS8 C21 C21 C 0 1 Y N N 24.773 42.419 23.550 5.046 0.984 0.287 C21 OS8 24 OS8 C22 C22 C 0 1 Y N N 25.174 43.303 22.552 5.106 -0.400 0.128 C22 OS8 25 OS8 O1 O1 O 0 1 N N N 23.112 40.836 24.315 6.133 3.095 0.368 O1 OS8 26 OS8 C23 C23 C 0 1 N N N 23.858 40.538 25.480 7.362 3.819 0.279 C23 OS8 27 OS8 O2 O2 O 0 1 N N N 28.360 39.099 23.802 -2.146 0.857 -0.939 O2 OS8 28 OS8 C24 C24 C 0 1 Y N N 26.991 37.581 25.858 -4.628 -0.278 -0.351 C24 OS8 29 OS8 N4 N4 N 0 1 N N N 27.236 36.854 24.620 -4.657 0.933 -1.026 N4 OS8 30 OS8 O3 O3 O 0 1 N N N 26.161 33.443 26.346 -8.214 1.608 -0.229 O3 OS8 31 OS8 H1 H1 H 0 1 N N N 27.371 44.052 20.804 3.066 -2.991 -0.182 H1 OS8 32 OS8 H2 H2 H 0 1 N N N 27.743 45.483 21.825 4.103 -2.334 -1.472 H2 OS8 33 OS8 H3 H3 H 0 1 N N N 25.491 37.145 28.850 -6.724 -2.632 0.887 H3 OS8 34 OS8 H4 H4 H 0 1 N N N 29.826 40.944 23.466 0.352 0.814 0.086 H4 OS8 35 OS8 H5 H5 H 0 1 N N N 29.753 42.475 24.403 0.352 -0.004 -1.495 H5 OS8 36 OS8 H6 H6 H 0 1 N N N 26.071 39.546 29.064 -4.576 -3.710 1.418 H6 OS8 37 OS8 H7 H7 H 0 1 N N N 27.234 40.684 27.216 -2.461 -2.605 0.850 H7 OS8 38 OS8 H8 H8 H 0 1 N N N 27.423 41.483 22.705 1.419 -1.175 1.114 H8 OS8 39 OS8 H9 H9 H 0 1 N N N 28.732 42.517 22.039 1.419 -1.992 -0.467 H9 OS8 40 OS8 H10 H10 H 0 1 N N N 28.298 44.237 23.691 2.885 -0.274 -1.405 H10 OS8 41 OS8 H11 H11 H 0 1 N N N 27.118 43.182 24.541 2.802 0.666 0.104 H11 OS8 42 OS8 H12 H12 H 0 1 N N N 24.980 35.405 27.254 -7.761 -0.766 -0.729 H12 OS8 43 OS8 H13 H13 H 0 1 N N N 28.196 41.466 25.862 -0.954 -1.674 0.370 H13 OS8 44 OS8 H14 H14 H 0 1 N N N 28.589 33.940 25.748 -6.485 2.626 1.255 H14 OS8 45 OS8 H15 H15 H 0 1 N N N 28.534 35.525 26.591 -5.720 1.058 1.596 H15 OS8 46 OS8 H16 H16 H 0 1 N N N 27.861 33.770 23.381 -2.888 2.669 0.005 H16 OS8 47 OS8 H17 H17 H 0 1 N N N 26.266 34.530 23.702 -3.917 3.240 1.340 H17 OS8 48 OS8 H18 H18 H 0 1 N N N 27.371 35.245 22.481 -3.411 1.535 1.274 H18 OS8 49 OS8 H19 H19 H 0 1 N N N 28.978 35.800 24.207 -5.232 2.926 -0.741 H19 OS8 50 OS8 H20 H20 H 0 1 N N N 26.188 46.115 20.026 5.142 -3.159 1.281 H20 OS8 51 OS8 H21 H21 H 0 1 N N N 25.362 46.212 21.619 5.173 -4.226 -0.148 H21 OS8 52 OS8 H22 H22 H 0 1 N N N 23.873 45.102 20.071 7.311 -2.862 0.273 H22 OS8 53 OS8 H23 H23 H 0 1 N N N 25.175 43.983 19.541 6.607 -2.718 -1.355 H23 OS8 54 OS8 H24 H24 H 0 1 N N N 22.526 43.011 20.470 8.431 -0.714 -0.365 H24 OS8 55 OS8 H25 H25 H 0 1 N N N 21.832 41.410 22.191 8.321 1.723 -0.079 H25 OS8 56 OS8 H26 H26 H 0 1 N N N 25.386 42.266 24.426 4.095 1.463 0.469 H26 OS8 57 OS8 H27 H27 H 0 1 N N N 23.317 39.793 26.082 8.047 3.467 1.051 H27 OS8 58 OS8 H28 H28 H 0 1 N N N 24.840 40.134 25.193 7.807 3.659 -0.702 H28 OS8 59 OS8 H29 H29 H 0 1 N N N 23.997 41.455 26.071 7.169 4.882 0.422 H29 OS8 60 OS8 H30 H30 H 0 1 N N N 27.740 37.488 24.034 -5.306 0.902 -1.798 H30 OS8 61 # # 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 OS8 C16 C15 SING N N 1 OS8 C16 C17 SING N N 2 OS8 C15 C14 SING N N 3 OS8 C18 C17 DOUB Y N 4 OS8 C18 C19 SING Y N 5 OS8 C17 C22 SING Y N 6 OS8 C14 N3 SING N N 7 OS8 C19 C20 DOUB Y N 8 OS8 C22 N3 SING N N 9 OS8 C22 C21 DOUB Y N 10 OS8 N3 C13 SING N N 11 OS8 C12 C13 SING N N 12 OS8 C12 C11 SING N N 13 OS8 C20 C21 SING Y N 14 OS8 C20 O1 SING N N 15 OS8 C1 C2 SING N N 16 OS8 O2 C10 DOUB N N 17 OS8 C11 N2 SING N N 18 OS8 O1 C23 SING N N 19 OS8 C2 N4 SING N N 20 OS8 C2 C3 SING N N 21 OS8 N4 C24 SING N N 22 OS8 C10 N2 SING N N 23 OS8 C10 C9 SING N N 24 OS8 C24 C9 DOUB Y N 25 OS8 C24 C5 SING Y N 26 OS8 C3 C4 SING N N 27 OS8 C9 C8 SING Y N 28 OS8 O3 C4 DOUB N N 29 OS8 C4 N1 SING N N 30 OS8 N1 C5 SING N N 31 OS8 C5 C6 DOUB Y N 32 OS8 C8 C7 DOUB Y N 33 OS8 C6 C7 SING Y N 34 OS8 C14 H1 SING N N 35 OS8 C14 H2 SING N N 36 OS8 C6 H3 SING N N 37 OS8 C11 H4 SING N N 38 OS8 C11 H5 SING N N 39 OS8 C7 H6 SING N N 40 OS8 C8 H7 SING N N 41 OS8 C12 H8 SING N N 42 OS8 C12 H9 SING N N 43 OS8 C13 H10 SING N N 44 OS8 C13 H11 SING N N 45 OS8 N1 H12 SING N N 46 OS8 N2 H13 SING N N 47 OS8 C3 H14 SING N N 48 OS8 C3 H15 SING N N 49 OS8 C1 H16 SING N N 50 OS8 C1 H17 SING N N 51 OS8 C1 H18 SING N N 52 OS8 C2 H19 SING N N 53 OS8 C15 H20 SING N N 54 OS8 C15 H21 SING N N 55 OS8 C16 H22 SING N N 56 OS8 C16 H23 SING N N 57 OS8 C18 H24 SING N N 58 OS8 C19 H25 SING N N 59 OS8 C21 H26 SING N N 60 OS8 C23 H27 SING N N 61 OS8 C23 H28 SING N N 62 OS8 C23 H29 SING N N 63 OS8 N4 H30 SING N N 64 # # 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 OS8 InChI InChI 1.03 "InChI=1S/C24H30N4O3/c1-16-14-22(29)27-20-8-3-7-19(23(20)26-16)24(30)25-11-5-13-28-12-4-6-17-9-10-18(31-2)15-21(17)28/h3,7-10,15-16,26H,4-6,11-14H2,1-2H3,(H,25,30)(H,27,29)/t16-/m1/s1" OS8 InChIKey InChI 1.03 XZQSPHYHBYGJPB-MRXNPFEDSA-N OS8 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1" OS8 SMILES CACTVS 3.385 "COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)C[CH](C)Nc34)c2c1" OS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC" OS8 SMILES "OpenEye OEToolkits" 2.0.7 "CC1CC(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC" # _pdbx_chem_comp_identifier.comp_id OS8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OS8 "Create component" 2020-04-01 PDBE OS8 "Initial release" 2020-04-15 RCSB ##