data_B7E # _chem_comp.id B7E _chem_comp.name "compound 28" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2018-04-13 _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 378.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7E _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 6EJ2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B7E C1 C1 C 0 1 N N N -15.156 -32.861 -11.681 -6.582 -1.189 1.689 C1 B7E 1 B7E C3 C2 C 0 1 N N S -16.209 -34.972 -11.018 -4.570 -0.596 0.531 C3 B7E 2 B7E C7 C3 C 0 1 N N S -17.633 -37.346 -9.813 -1.790 -0.060 -0.172 C7 B7E 3 B7E C8 C4 C 0 1 N N N -16.519 -37.499 -10.874 -2.935 0.508 -1.002 C8 B7E 4 B7E C9 C5 C 0 1 N N S -16.357 -36.283 -11.817 -4.138 -0.436 -0.928 C9 B7E 5 B7E C11 C6 C 0 1 N N N -15.125 -36.528 -12.707 -5.295 0.148 -1.741 C11 B7E 6 B7E C12 C7 C 0 1 N N N -19.041 -37.458 -10.472 -1.307 -1.395 -0.771 C12 B7E 7 B7E C13 C8 C 0 1 Y N N -19.942 -38.022 -9.381 0.197 -1.394 -0.579 C13 B7E 8 B7E C14 C9 C 0 1 Y N N -21.336 -37.996 -9.254 1.107 -2.435 -0.650 C14 B7E 9 B7E C15 C10 C 0 1 Y N N -21.955 -38.592 -8.158 2.451 -2.205 -0.439 C15 B7E 10 B7E C16 C11 C 0 1 Y N N -21.174 -39.204 -7.155 2.895 -0.916 -0.153 C16 B7E 11 B7E C19 C12 C 0 1 N N R -17.697 -38.528 -8.797 -0.549 0.822 -0.273 C19 B7E 12 B7E C20 C13 C 0 1 N N N -17.181 -39.907 -9.288 -0.588 1.709 -1.528 C20 B7E 13 B7E C22 C14 C 0 1 N N N -16.246 -39.373 -7.291 -0.156 2.947 0.311 C22 B7E 14 B7E N23 N1 N 0 1 N N N -16.879 -38.291 -7.599 -0.469 1.792 0.821 N23 B7E 15 B7E N29 N2 N 0 1 Y N N -23.489 -41.326 -5.116 6.549 -1.422 0.215 N29 B7E 16 B7E C30 C15 C 0 1 Y N N -23.008 -40.643 -6.154 5.272 -1.695 0.007 C30 B7E 17 B7E O2 O1 O 0 1 N N N -16.182 -33.841 -11.916 -5.701 -1.467 0.600 O2 B7E 18 B7E C5 C16 C 0 1 N N N -17.383 -34.771 -10.036 -3.418 -1.192 1.343 C5 B7E 19 B7E C6 C17 C 0 1 N N N -17.524 -35.980 -9.088 -2.211 -0.253 1.279 C6 B7E 20 B7E C17 C18 C 0 1 Y N N -19.771 -39.238 -7.300 1.978 0.129 -0.081 C17 B7E 21 B7E C18 C19 C 0 1 Y N N -19.155 -38.651 -8.408 0.633 -0.108 -0.293 C18 B7E 22 B7E O21 O2 O 0 1 N N N -16.459 -40.400 -8.129 0.012 2.924 -1.028 O21 B7E 23 B7E N24 N3 N 0 1 N N N -15.424 -39.447 -6.201 -0.011 4.086 1.065 N24 B7E 24 B7E C25 C20 C 0 1 Y N N -21.808 -39.917 -6.006 4.338 -0.658 0.075 C25 B7E 25 B7E C26 C21 C 0 1 Y N N -21.162 -40.018 -4.759 4.801 0.628 0.363 C26 B7E 26 B7E N27 N4 N 0 1 Y N N -21.697 -40.735 -3.777 6.095 0.814 0.558 N27 B7E 27 B7E C28 C22 C 0 1 Y N N -22.851 -41.365 -3.952 6.943 -0.193 0.484 C28 B7E 28 B7E H1 H1 H 0 1 N N N -15.240 -32.055 -12.425 -7.415 -1.893 1.671 H1 B7E 29 B7E H2 H2 H 0 1 N N N -15.275 -32.441 -10.671 -6.041 -1.291 2.630 H2 B7E 30 B7E H3 H3 H 0 1 N N N -14.168 -33.337 -11.766 -6.964 -0.173 1.598 H3 B7E 31 B7E H4 H4 H 0 1 N N N -15.273 -35.016 -10.442 -4.836 0.378 0.940 H4 B7E 32 B7E H5 H5 H 0 1 N N N -16.749 -38.382 -11.489 -3.216 1.486 -0.611 H5 B7E 33 B7E H6 H6 H 0 1 N N N -15.565 -37.656 -10.350 -2.616 0.609 -2.039 H6 B7E 34 B7E H10 H7 H 0 1 N N N -17.249 -36.210 -12.457 -3.862 -1.409 -1.335 H10 B7E 35 B7E H7 H8 H 0 1 N N N -15.256 -37.467 -13.265 -5.570 1.121 -1.335 H7 B7E 36 B7E H8 H9 H 0 1 N N N -15.013 -35.694 -13.415 -4.988 0.262 -2.781 H8 B7E 37 B7E H9 H10 H 0 1 N N N -14.226 -36.598 -12.077 -6.152 -0.524 -1.688 H9 B7E 38 B7E H11 H11 H 0 1 N N N -19.397 -36.468 -10.794 -1.757 -2.233 -0.238 H11 B7E 39 B7E H12 H12 H 0 1 N N N -19.010 -38.136 -11.337 -1.553 -1.444 -1.832 H12 B7E 40 B7E H13 H13 H 0 1 N N N -21.935 -37.511 -10.010 0.763 -3.434 -0.872 H13 B7E 41 B7E H14 H14 H 0 1 N N N -23.032 -38.586 -8.076 3.156 -3.021 -0.495 H14 B7E 42 B7E H15 H15 H 0 1 N N N -18.016 -40.574 -9.550 0.009 1.278 -2.331 H15 B7E 43 B7E H16 H16 H 0 1 N N N -16.514 -39.796 -10.155 -1.614 1.882 -1.854 H16 B7E 44 B7E H20 H20 H 0 1 N N N -23.531 -40.645 -7.099 4.956 -2.704 -0.214 H20 B7E 45 B7E H21 H21 H 0 1 N N N -17.202 -33.865 -9.439 -3.729 -1.314 2.381 H21 B7E 46 B7E H22 H22 H 0 1 N N N -18.315 -34.652 -10.609 -3.145 -2.163 0.929 H22 B7E 47 B7E H23 H23 H 0 1 N N N -16.643 -36.008 -8.431 -1.384 -0.686 1.842 H23 B7E 48 B7E H24 H24 H 0 1 N N N -18.430 -35.838 -8.481 -2.478 0.712 1.711 H24 B7E 49 B7E H25 H25 H 0 1 N N N -19.167 -39.723 -6.547 2.319 1.130 0.141 H25 B7E 50 B7E H26 H26 H 0 1 N N N -14.944 -40.299 -5.994 -0.143 4.051 2.026 H26 B7E 51 B7E H27 H27 H 0 1 N N N -15.303 -38.649 -5.611 0.224 4.924 0.638 H27 B7E 52 B7E H29 H29 H 0 1 N N N -20.223 -39.508 -4.600 4.113 1.458 0.424 H29 B7E 53 B7E H30 H30 H 0 1 N N N -23.280 -41.921 -3.132 7.994 -0.005 0.649 H30 B7E 54 # 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 B7E C11 C9 SING N N 1 B7E O2 C1 SING N N 2 B7E O2 C3 SING N N 3 B7E C9 C3 SING N N 4 B7E C9 C8 SING N N 5 B7E C3 C5 SING N N 6 B7E C8 C7 SING N N 7 B7E C12 C7 SING N N 8 B7E C12 C13 SING N N 9 B7E C5 C6 SING N N 10 B7E C7 C6 SING N N 11 B7E C7 C19 SING N N 12 B7E C13 C14 DOUB Y N 13 B7E C13 C18 SING Y N 14 B7E C20 C19 SING N N 15 B7E C20 O21 SING N N 16 B7E C14 C15 SING Y N 17 B7E C19 C18 SING N N 18 B7E C19 N23 SING N N 19 B7E C18 C17 DOUB Y N 20 B7E C15 C16 DOUB Y N 21 B7E O21 C22 SING N N 22 B7E N23 C22 DOUB N N 23 B7E C17 C16 SING Y N 24 B7E C22 N24 SING N N 25 B7E C16 C25 SING N N 26 B7E C30 C25 DOUB Y N 27 B7E C30 N29 SING Y N 28 B7E C25 C26 SING Y N 29 B7E N29 C28 DOUB Y N 30 B7E C26 N27 DOUB Y N 31 B7E C28 N27 SING Y N 32 B7E C1 H1 SING N N 33 B7E C1 H2 SING N N 34 B7E C1 H3 SING N N 35 B7E C3 H4 SING N N 36 B7E C8 H5 SING N N 37 B7E C8 H6 SING N N 38 B7E C9 H10 SING N N 39 B7E C11 H7 SING N N 40 B7E C11 H8 SING N N 41 B7E C11 H9 SING N N 42 B7E C12 H11 SING N N 43 B7E C12 H12 SING N N 44 B7E C14 H13 SING N N 45 B7E C15 H14 SING N N 46 B7E C20 H15 SING N N 47 B7E C20 H16 SING N N 48 B7E C30 H20 SING N N 49 B7E C5 H21 SING N N 50 B7E C5 H22 SING N N 51 B7E C6 H23 SING N N 52 B7E C6 H24 SING N N 53 B7E C17 H25 SING N N 54 B7E N24 H26 SING N N 55 B7E N24 H27 SING N N 56 B7E C26 H29 SING N N 57 B7E C28 H30 SING N N 58 # 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 B7E InChI InChI 1.03 "InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22-/m0/s1" B7E InChIKey InChI 1.03 LNZBKHMXPFCMOB-GLYDZZHWSA-N B7E SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1CC[C@]2(C[C@@H]1C)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncnc5" B7E SMILES CACTVS 3.385 "CO[CH]1CC[C]2(C[CH]1C)Cc3ccc(cc3[C]24COC(=N4)N)c5cncnc5" B7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C[C@@]2(CC[C@@H]1OC)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncnc5" B7E SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC2(CCC1OC)Cc3ccc(cc3C24COC(=N4)N)c5cncnc5" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B7E "Create component" 2017-09-20 EBI B7E "Initial release" 2018-04-18 RCSB #