data_Q98 # _chem_comp.id Q98 _chem_comp.name "11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-27 _chem_comp.pdbx_modified_date 2020-05-29 _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 323.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q98 _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 6Z59 _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 Q98 C4 C1 C 0 1 Y N N 56.069 51.524 30.170 2.772 -1.170 -0.015 C4 Q98 1 Q98 C5 C2 C 0 1 Y N N 54.790 51.396 29.620 4.058 -0.636 0.188 C5 Q98 2 Q98 C6 C3 C 0 1 Y N N 54.570 50.497 28.613 4.206 0.706 0.234 C6 Q98 3 Q98 N1 N1 N 0 1 Y N N 55.624 49.702 28.233 3.100 1.500 0.103 N1 Q98 4 Q98 C7 C4 C 0 1 Y N N 56.850 49.822 28.864 1.847 0.947 -0.007 C7 Q98 5 Q98 C8 C5 C 0 1 Y N N 57.600 48.748 28.385 0.943 2.006 -0.022 C8 Q98 6 Q98 N2 N2 N 0 1 Y N N 55.552 48.667 27.371 2.968 2.891 0.050 N2 Q98 7 Q98 C9 C6 C 0 1 Y N N 56.749 48.104 27.480 1.702 3.196 -0.015 C9 Q98 8 Q98 C10 C7 C 0 1 Y N N 58.940 48.283 28.833 -0.538 2.006 -0.057 C10 Q98 9 Q98 C11 C8 C 0 1 Y N N 59.484 47.096 28.336 -1.170 3.249 -0.211 C11 Q98 10 Q98 C12 C9 C 0 1 Y N N 60.733 46.670 28.755 -2.543 3.335 -0.233 C12 Q98 11 Q98 N3 N3 N 0 1 N N N 61.084 50.422 31.779 -3.121 -1.511 0.183 N3 Q98 12 Q98 C13 C10 C 0 1 Y N N 61.455 47.419 29.667 -3.307 2.199 -0.097 C13 Q98 13 Q98 C14 C11 C 0 1 Y N N 60.918 48.585 30.205 -2.697 0.943 0.049 C14 Q98 14 Q98 C15 C12 C 0 1 Y N N 59.665 49.020 29.771 -1.306 0.855 0.054 C15 Q98 15 Q98 N4 N4 N 0 1 Y N N 57.098 50.745 29.809 1.721 -0.385 -0.083 N4 Q98 16 Q98 O1 O1 O 0 1 N N N 62.820 48.998 31.584 -4.756 -0.040 0.395 O1 Q98 17 Q98 C16 C13 C 0 1 N N N 61.675 49.334 31.268 -3.569 -0.228 0.217 C16 Q98 18 Q98 C C14 C 0 1 N N N 61.472 51.078 33.017 -1.686 -1.670 -0.170 C Q98 19 Q98 N N5 N 0 1 N N N 56.293 52.478 31.123 2.628 -2.562 -0.121 N Q98 20 Q98 C3 C15 C 0 1 N N N 57.539 52.882 31.756 1.289 -3.008 -0.584 C3 Q98 21 Q98 C2 C16 C 0 1 N N N 58.157 51.880 32.673 0.428 -3.306 0.645 C2 Q98 22 Q98 O O2 O 0 1 N N N 59.467 52.371 32.936 -0.804 -3.887 0.208 O Q98 23 Q98 C1 C17 C 0 1 N N N 60.268 51.553 33.782 -1.508 -3.081 -0.745 C1 Q98 24 Q98 H1 H1 H 0 1 N N N 53.978 52.005 29.989 4.911 -1.287 0.305 H1 Q98 25 Q98 H2 H2 H 0 1 N N N 53.605 50.415 28.135 5.182 1.146 0.372 H2 Q98 26 Q98 H3 H3 H 0 1 N N N 57.040 47.227 26.920 1.299 4.198 -0.056 H3 Q98 27 Q98 H4 H4 H 0 1 N N N 58.927 46.508 27.621 -0.575 4.145 -0.311 H4 Q98 28 Q98 H5 H5 H 0 1 N N N 61.145 45.750 28.368 -3.022 4.295 -0.358 H5 Q98 29 Q98 H6 H6 H 0 1 N N N 60.317 50.813 31.270 -3.696 -2.268 0.375 H6 Q98 30 Q98 H7 H7 H 0 1 N N N 62.442 47.097 29.964 -4.384 2.274 -0.101 H7 Q98 31 Q98 H8 H8 H 0 1 N N N 59.252 49.937 30.165 -0.826 -0.108 0.146 H8 Q98 32 Q98 H9 H9 H 0 1 N N N 62.034 50.366 33.639 -1.404 -0.927 -0.916 H9 Q98 33 Q98 H10 H10 H 0 1 N N N 62.110 51.942 32.780 -1.070 -1.553 0.722 H10 Q98 34 Q98 H11 H11 H 0 1 N N N 55.940 53.320 30.715 3.344 -3.181 0.090 H11 Q98 35 Q98 H12 H12 H 0 1 N N N 58.265 53.104 30.960 0.823 -2.220 -1.176 H12 Q98 36 Q98 H13 H13 H 0 1 N N N 57.342 53.795 32.337 1.391 -3.910 -1.188 H13 Q98 37 Q98 H14 H14 H 0 1 N N N 57.579 51.804 33.606 0.951 -4.006 1.297 H14 Q98 38 Q98 H15 H15 H 0 1 N N N 58.205 50.893 32.190 0.226 -2.381 1.184 H15 Q98 39 Q98 H16 H16 H 0 1 N N N 60.594 52.136 34.656 -2.485 -3.521 -0.943 H16 Q98 40 Q98 H17 H17 H 0 1 N N N 59.681 50.686 34.118 -0.936 -3.028 -1.671 H17 Q98 41 # # 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 Q98 N2 C9 DOUB Y N 1 Q98 N2 N1 SING Y N 2 Q98 C9 C8 SING Y N 3 Q98 N1 C6 SING Y N 4 Q98 N1 C7 SING Y N 5 Q98 C11 C12 DOUB Y N 6 Q98 C11 C10 SING Y N 7 Q98 C8 C10 SING N N 8 Q98 C8 C7 DOUB Y N 9 Q98 C6 C5 DOUB Y N 10 Q98 C12 C13 SING Y N 11 Q98 C10 C15 DOUB Y N 12 Q98 C7 N4 SING Y N 13 Q98 C5 C4 SING Y N 14 Q98 C13 C14 DOUB Y N 15 Q98 C15 C14 SING Y N 16 Q98 N4 C4 DOUB Y N 17 Q98 C4 N SING N N 18 Q98 C14 C16 SING N N 19 Q98 N C3 SING N N 20 Q98 C16 O1 DOUB N N 21 Q98 C16 N3 SING N N 22 Q98 C3 C2 SING N N 23 Q98 N3 C SING N N 24 Q98 C2 O SING N N 25 Q98 O C1 SING N N 26 Q98 C C1 SING N N 27 Q98 C5 H1 SING N N 28 Q98 C6 H2 SING N N 29 Q98 C9 H3 SING N N 30 Q98 C11 H4 SING N N 31 Q98 C12 H5 SING N N 32 Q98 N3 H6 SING N N 33 Q98 C13 H7 SING N N 34 Q98 C15 H8 SING N N 35 Q98 C H9 SING N N 36 Q98 C H10 SING N N 37 Q98 N H11 SING N N 38 Q98 C3 H12 SING N N 39 Q98 C3 H13 SING N N 40 Q98 C2 H14 SING N N 41 Q98 C2 H15 SING N N 42 Q98 C1 H16 SING N N 43 Q98 C1 H17 SING N N 44 # # 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 Q98 InChI InChI 1.03 "InChI=1S/C17H17N5O2/c23-17-13-3-1-2-12(10-13)14-11-20-22-7-4-15(21-16(14)22)18-5-8-24-9-6-19-17/h1-4,7,10-11H,5-6,8-9H2,(H,18,21)(H,19,23)" Q98 InChIKey InChI 1.03 SOQJGMPMKVQEAL-UHFFFAOYSA-N Q98 SMILES_CANONICAL CACTVS 3.385 "O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2" Q98 SMILES CACTVS 3.385 "O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2" Q98 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3" Q98 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q98 "Create component" 2020-05-27 PDBE Q98 "Initial release" 2020-06-03 RCSB ##