data_9YQ # _chem_comp.id 9YQ _chem_comp.name "4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-03 _chem_comp.pdbx_modified_date 2017-09-01 _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 535.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9YQ _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 5ONE _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 9YQ C4 C1 C 0 1 Y N N 28.480 -10.438 -4.847 -7.024 0.206 -0.025 C4 9YQ 1 9YQ C5 C2 C 0 1 N N N 30.640 -9.525 -5.694 -6.718 1.338 2.160 C5 9YQ 2 9YQ C6 C3 C 0 1 Y N N 29.515 -8.659 -3.675 -4.809 0.456 0.849 C6 9YQ 3 9YQ N1 N1 N 0 1 Y N N 30.682 -8.672 -3.013 -3.990 1.498 0.766 N1 9YQ 4 9YQ C7 C4 C 0 1 Y N N 30.738 -8.005 -1.849 -2.693 1.322 0.558 C7 9YQ 5 9YQ C8 C5 C 0 1 Y N N 33.207 -8.570 -1.416 -0.479 2.263 0.366 C8 9YQ 6 9YQ N2 N2 N 0 1 N N N 31.930 -7.987 -1.164 -1.865 2.431 0.477 N2 9YQ 7 9YQ C9 C6 C 0 1 Y N N 34.255 -8.334 -0.529 0.273 3.168 -0.371 C9 9YQ 8 9YQ C10 C7 C 0 1 Y N N 35.502 -8.898 -0.752 1.639 3.003 -0.481 C10 9YQ 9 9YQ C11 C8 C 0 1 Y N N 35.721 -9.701 -1.866 2.261 1.931 0.146 C11 9YQ 10 9YQ C12 C9 C 0 1 N N N 38.207 -9.945 -1.840 4.172 0.524 -0.036 C12 9YQ 11 9YQ N3 N3 N 0 1 N N N 36.947 -10.365 -2.126 3.647 1.763 0.035 N3 9YQ 12 9YQ C13 C10 C 0 1 Y N N 39.273 -10.987 -1.959 5.621 0.348 -0.258 C13 9YQ 13 9YQ C14 C11 C 0 1 Y N N 39.153 -12.161 -1.222 6.167 -0.936 -0.332 C14 9YQ 14 9YQ C15 C12 C 0 1 Y N N 40.062 -13.192 -1.379 7.518 -1.097 -0.539 C15 9YQ 15 9YQ N4 N4 N 0 1 N N N 42.022 -14.137 -2.526 9.708 -0.149 -0.886 N4 9YQ 16 9YQ O2 O1 O 0 1 N N N 25.379 -8.623 -5.032 -6.844 -3.211 0.646 O2 9YQ 17 9YQ C27 C13 C 0 1 N N N 26.478 -8.838 -4.555 -6.310 -2.142 0.421 C27 9YQ 18 9YQ C3 C14 C 0 1 Y N N 27.102 -10.192 -4.710 -7.079 -1.156 -0.347 C3 9YQ 19 9YQ C2 C15 C 0 1 Y N N 26.218 -11.276 -4.747 -7.892 -1.580 -1.404 C2 9YQ 20 9YQ N6 N5 N 0 1 N N N 27.132 -7.846 -3.850 -5.083 -1.968 0.892 N6 9YQ 21 9YQ C26 C16 C 0 1 N N N 26.429 -6.563 -3.800 -4.504 -3.085 1.642 C26 9YQ 22 9YQ C25 C17 C 0 1 Y N N 28.379 -7.970 -3.169 -4.285 -0.834 0.747 C25 9YQ 23 9YQ N N6 N 0 1 N N N 29.427 -9.373 -4.884 -6.176 0.658 0.980 N 9YQ 24 9YQ C28 C18 C 0 1 Y N N 28.934 -11.751 -4.975 -7.808 1.113 -0.726 C28 9YQ 25 9YQ C29 C19 C 0 1 Y N N 28.031 -12.800 -4.999 -8.616 0.678 -1.757 C29 9YQ 26 9YQ C1 C20 C 0 1 Y N N 26.665 -12.583 -4.904 -8.652 -0.664 -2.098 C1 9YQ 27 9YQ C C21 C 0 1 N N N 25.688 -13.725 -5.034 -9.527 -1.125 -3.235 C 9YQ 28 9YQ C24 C22 C 0 1 Y N N 28.565 -7.343 -1.937 -2.923 -0.972 0.515 C24 9YQ 29 9YQ N5 N7 N 0 1 Y N N 29.729 -7.335 -1.271 -2.169 0.114 0.426 N5 9YQ 30 9YQ C23 C23 C 0 1 Y N N 33.434 -9.368 -2.533 0.144 1.195 0.998 C23 9YQ 31 9YQ C22 C24 C 0 1 Y N N 34.681 -9.922 -2.758 1.509 1.026 0.884 C22 9YQ 32 9YQ O1 O2 O 0 1 N N N 38.481 -8.792 -1.512 3.453 -0.449 0.083 O1 9YQ 33 9YQ C21 C25 C 0 1 Y N N 40.349 -10.855 -2.836 6.448 1.465 -0.400 C21 9YQ 34 9YQ C20 C26 C 0 1 Y N N 41.262 -11.884 -2.996 7.799 1.297 -0.607 C20 9YQ 35 9YQ C16 C27 C 0 1 Y N N 41.114 -13.072 -2.283 8.340 0.017 -0.675 C16 9YQ 36 9YQ C17 C28 C 0 1 N N N 42.036 -15.377 -1.969 10.367 -1.155 -0.277 C17 9YQ 37 9YQ O O3 O 0 1 N N N 41.599 -15.637 -0.849 9.755 -1.966 0.386 O 9YQ 38 9YQ C18 C29 C 0 1 N N N 42.642 -16.427 -2.864 11.862 -1.273 -0.421 C18 9YQ 39 9YQ C19 C30 C 0 1 N N N 44.108 -16.725 -2.539 12.355 -2.491 0.362 C19 9YQ 40 9YQ H1 H1 H 0 1 N N N 31.255 -8.617 -5.609 -6.939 0.602 2.933 H1 9YQ 41 9YQ H2 H2 H 0 1 N N N 31.215 -10.391 -5.335 -5.985 2.052 2.536 H2 9YQ 42 9YQ H3 H3 H 0 1 N N N 30.361 -9.681 -6.746 -7.632 1.865 1.888 H3 9YQ 43 9YQ H4 H4 H 0 1 N N N 31.894 -7.457 -0.317 -2.245 3.323 0.497 H4 9YQ 44 9YQ H5 H5 H 0 1 N N N 34.095 -7.709 0.337 -0.211 4.002 -0.859 H5 9YQ 45 9YQ H6 H6 H 0 1 N N N 36.307 -8.713 -0.057 2.224 3.707 -1.054 H6 9YQ 46 9YQ H7 H7 H 0 1 N N N 36.875 -11.255 -2.577 4.229 2.539 0.009 H7 9YQ 47 9YQ H8 H8 H 0 1 N N N 38.340 -12.269 -0.519 5.529 -1.802 -0.226 H8 9YQ 48 9YQ H9 H9 H 0 1 N N N 39.955 -14.095 -0.797 7.941 -2.089 -0.596 H9 9YQ 49 9YQ H10 H10 H 0 1 N N N 42.744 -13.951 -3.193 10.186 0.459 -1.471 H10 9YQ 50 9YQ H11 H11 H 0 1 N N N 25.158 -11.092 -4.651 -7.924 -2.625 -1.675 H11 9YQ 51 9YQ H12 H12 H 0 1 N N N 27.023 -5.841 -3.221 -5.221 -3.905 1.684 H12 9YQ 52 9YQ H13 H13 H 0 1 N N N 26.286 -6.183 -4.822 -3.594 -3.423 1.146 H13 9YQ 53 9YQ H14 H14 H 0 1 N N N 25.449 -6.700 -3.319 -4.266 -2.758 2.655 H14 9YQ 54 9YQ H15 H15 H 0 1 N N N 29.993 -11.950 -5.056 -7.784 2.161 -0.465 H15 9YQ 55 9YQ H16 H16 H 0 1 N N N 28.399 -13.811 -5.094 -9.224 1.387 -2.299 H16 9YQ 56 9YQ H17 H17 H 0 1 N N N 25.476 -14.142 -4.038 -8.962 -1.090 -4.166 H17 9YQ 57 9YQ H18 H18 H 0 1 N N N 24.754 -13.359 -5.484 -9.857 -2.147 -3.049 H18 9YQ 58 9YQ H19 H19 H 0 1 N N N 26.122 -14.507 -5.674 -10.396 -0.472 -3.313 H19 9YQ 59 9YQ H20 H20 H 0 1 N N N 27.722 -6.834 -1.493 -2.484 -1.953 0.407 H20 9YQ 60 9YQ H21 H21 H 0 1 N N N 32.630 -9.556 -3.230 -0.441 0.494 1.576 H21 9YQ 61 9YQ H22 H22 H 0 1 N N N 34.847 -10.531 -3.634 1.993 0.195 1.375 H22 9YQ 62 9YQ H23 H23 H 0 1 N N N 40.472 -9.940 -3.397 6.029 2.459 -0.348 H23 9YQ 63 9YQ H24 H24 H 0 1 N N N 42.092 -11.765 -3.676 8.439 2.160 -0.717 H24 9YQ 64 9YQ H25 H25 H 0 1 N N N 42.579 -16.077 -3.905 12.118 -1.390 -1.474 H25 9YQ 65 9YQ H26 H26 H 0 1 N N N 42.064 -17.356 -2.754 12.337 -0.373 -0.030 H26 9YQ 66 9YQ H27 H27 H 0 1 N N N 44.487 -17.496 -3.226 12.100 -2.374 1.415 H27 9YQ 67 9YQ H28 H28 H 0 1 N N N 44.703 -15.807 -2.654 11.881 -3.391 -0.029 H28 9YQ 68 9YQ H29 H29 H 0 1 N N N 44.188 -17.086 -1.503 13.437 -2.577 0.258 H29 9YQ 69 # 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 9YQ C5 N SING N N 1 9YQ C C1 SING N N 2 9YQ O2 C27 DOUB N N 3 9YQ C29 C28 DOUB Y N 4 9YQ C29 C1 SING Y N 5 9YQ C28 C4 SING Y N 6 9YQ C1 C2 DOUB Y N 7 9YQ N C4 SING N N 8 9YQ N C6 SING N N 9 9YQ C4 C3 DOUB Y N 10 9YQ C2 C3 SING Y N 11 9YQ C3 C27 SING N N 12 9YQ C27 N6 SING N N 13 9YQ N6 C26 SING N N 14 9YQ N6 C25 SING N N 15 9YQ C6 C25 DOUB Y N 16 9YQ C6 N1 SING Y N 17 9YQ C25 C24 SING Y N 18 9YQ N1 C7 DOUB Y N 19 9YQ C20 C21 DOUB Y N 20 9YQ C20 C16 SING Y N 21 9YQ C18 C19 SING N N 22 9YQ C18 C17 SING N N 23 9YQ C21 C13 SING Y N 24 9YQ C22 C23 DOUB Y N 25 9YQ C22 C11 SING Y N 26 9YQ C23 C8 SING Y N 27 9YQ N4 C16 SING N N 28 9YQ N4 C17 SING N N 29 9YQ C16 C15 DOUB Y N 30 9YQ N3 C11 SING N N 31 9YQ N3 C12 SING N N 32 9YQ C17 O DOUB N N 33 9YQ C13 C12 SING N N 34 9YQ C13 C14 DOUB Y N 35 9YQ C24 N5 DOUB Y N 36 9YQ C11 C10 DOUB Y N 37 9YQ C7 N5 SING Y N 38 9YQ C7 N2 SING N N 39 9YQ C12 O1 DOUB N N 40 9YQ C8 N2 SING N N 41 9YQ C8 C9 DOUB Y N 42 9YQ C15 C14 SING Y N 43 9YQ C10 C9 SING Y N 44 9YQ C5 H1 SING N N 45 9YQ C5 H2 SING N N 46 9YQ C5 H3 SING N N 47 9YQ N2 H4 SING N N 48 9YQ C9 H5 SING N N 49 9YQ C10 H6 SING N N 50 9YQ N3 H7 SING N N 51 9YQ C14 H8 SING N N 52 9YQ C15 H9 SING N N 53 9YQ N4 H10 SING N N 54 9YQ C2 H11 SING N N 55 9YQ C26 H12 SING N N 56 9YQ C26 H13 SING N N 57 9YQ C26 H14 SING N N 58 9YQ C28 H15 SING N N 59 9YQ C29 H16 SING N N 60 9YQ C H17 SING N N 61 9YQ C H18 SING N N 62 9YQ C H19 SING N N 63 9YQ C24 H20 SING N N 64 9YQ C23 H21 SING N N 65 9YQ C22 H22 SING N N 66 9YQ C21 H23 SING N N 67 9YQ C20 H24 SING N N 68 9YQ C18 H25 SING N N 69 9YQ C18 H26 SING N N 70 9YQ C19 H27 SING N N 71 9YQ C19 H28 SING N N 72 9YQ C19 H29 SING N N 73 # 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 9YQ InChI InChI 1.03 "InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)" 9YQ InChIKey InChI 1.03 KGXBCWANASZZQG-UHFFFAOYSA-N 9YQ SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2" 9YQ SMILES CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2" 9YQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c5ccc(cc5C(=O)N4C)C)C" 9YQ SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c5ccc(cc5C(=O)N4C)C)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 9YQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9YQ "Create component" 2017-08-03 RCSB 9YQ "Initial release" 2017-09-06 RCSB #