data_M97 # _chem_comp.id M97 _chem_comp.name "1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H16 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-04-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 366.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M97 _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 3RHK _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 M97 C1 C1 C 0 1 N N R -7.755 12.169 -3.638 -1.089 -0.921 -0.267 C1 M97 1 M97 N1 N1 N 0 1 Y N N -10.815 10.517 -4.618 -4.426 -0.248 1.136 N1 M97 2 M97 O1 O1 O 0 1 N N N -7.846 13.086 -5.870 -1.832 -2.637 -1.812 O1 M97 3 M97 C2 C2 C 0 1 N N N -6.479 11.431 -1.580 1.088 -0.282 0.799 C2 M97 4 M97 N2 N2 N 0 1 N N N -5.866 12.395 -4.958 -0.473 -3.157 -0.072 N2 M97 5 M97 O2 O2 O 0 1 N N N -4.314 11.490 -3.564 0.847 -3.140 1.771 O2 M97 6 M97 C3 C3 C 0 1 N N N -6.890 10.414 -0.733 1.518 0.698 1.587 C3 M97 7 M97 N3 N3 N 1 1 Y N N -6.660 10.846 0.520 2.688 1.227 1.157 N3 M97 8 M97 C4 C4 C 0 1 Y N N -9.087 11.524 -3.776 -2.444 -0.410 0.151 C4 M97 9 M97 C5 C5 C 0 1 Y N N -9.569 10.959 -4.937 -3.298 -1.010 0.995 C5 M97 10 M97 C6 C6 C 0 1 N N R -6.635 11.283 -3.062 -0.171 -1.093 0.961 C6 M97 11 M97 C7 C7 C 0 1 N N N -7.184 12.603 -4.954 -1.195 -2.321 -0.830 C7 M97 12 M97 C8 C8 C 0 1 N N N -5.463 11.724 -3.872 0.145 -2.573 0.962 C8 M97 13 M97 C9 C9 C 0 1 Y N N -11.095 10.798 -3.318 -4.323 0.888 0.366 C9 M97 14 M97 C10 C10 C 0 1 Y N N -10.006 11.458 -2.762 -3.074 0.840 -0.280 C10 M97 15 M97 C11 C11 C 0 1 Y N N -9.976 11.893 -1.439 -2.692 1.875 -1.136 C11 M97 16 M97 C12 C12 C 0 1 Y N N -11.099 11.659 -0.647 -3.531 2.936 -1.334 C12 M97 17 M97 C13 C13 C 0 1 Y N N -12.205 11.004 -1.194 -4.760 2.993 -0.691 C13 M97 18 M97 C14 C14 C 0 1 Y N N -12.218 10.574 -2.523 -5.165 1.973 0.141 C14 M97 19 M97 C15 C15 C 0 1 Y N N -5.796 12.834 1.551 4.256 0.891 -0.675 C15 M97 20 M97 C16 C16 C 0 1 Y N N -5.972 12.285 2.954 5.047 1.848 -0.245 C16 M97 21 M97 C17 C17 C 0 1 Y N N -6.532 10.854 3.029 4.610 2.545 0.990 C17 M97 22 M97 C18 C18 C 0 1 Y N N -6.936 10.109 1.756 3.498 2.221 1.614 C18 M97 23 M97 C19 C19 C 0 1 Y N N -6.159 12.079 0.459 3.055 0.636 0.113 C19 M97 24 M97 C20 C20 C 0 1 Y N N -6.021 12.515 -0.844 2.095 -0.406 -0.267 C20 M97 25 M97 C21 C21 C 0 1 Y N N -5.508 13.772 -1.112 2.348 -1.105 -1.338 C21 M97 26 M97 C22 C22 C 0 1 Y N N -5.138 14.558 -0.013 3.554 -0.868 -2.149 C22 M97 27 M97 C23 C23 C 0 1 Y N N -5.268 14.105 1.310 4.459 0.053 -1.866 C23 M97 28 M97 H1 H1 H 0 1 N N N -7.998 12.995 -2.953 -0.634 -0.248 -0.995 H1 M97 29 M97 HN2 HN2 H 0 1 N N N -5.253 12.703 -5.685 -0.404 -4.106 -0.257 HN2 M97 30 M97 H3 H3 H 0 1 N N N -7.312 9.463 -1.022 0.994 1.034 2.469 H3 M97 31 M97 H5 H5 H 0 1 N N N -9.067 10.884 -5.891 -3.120 -1.953 1.490 H5 M97 32 M97 H6 H6 H 0 1 N N N -6.816 10.201 -3.143 -0.695 -0.809 1.873 H6 M97 33 M97 H11 H11 H 0 1 N N N -9.108 12.397 -1.039 -1.737 1.838 -1.639 H11 M97 34 M97 H12 H12 H 0 1 N N N -11.114 11.982 0.383 -3.235 3.736 -1.996 H12 M97 35 M97 H13 H13 H 0 1 N N N -13.071 10.826 -0.574 -5.412 3.838 -0.858 H13 M97 36 M97 H14 H14 H 0 1 N N N -13.086 10.075 -2.929 -6.127 2.023 0.631 H14 M97 37 M97 H16 H16 H 0 1 N N N -5.723 12.857 3.836 5.960 2.111 -0.760 H16 M97 38 M97 H17 H17 H 0 1 N N N -6.641 10.371 3.989 5.223 3.340 1.388 H17 M97 39 M97 H18 H18 H 0 1 N N N -7.385 9.127 1.767 3.221 2.756 2.510 H18 M97 40 M97 H21 H21 H 0 1 N N N -5.398 14.131 -2.124 1.656 -1.878 -1.638 H21 M97 41 M97 H22 H22 H 0 1 N N N -4.739 15.546 -0.189 3.708 -1.481 -3.025 H22 M97 42 M97 H23 H23 H 0 1 N N N -4.963 14.733 2.134 5.327 0.187 -2.495 H23 M97 43 M97 HN1 HN1 H 0 1 N N N -11.436 10.052 -5.249 -5.187 -0.477 1.692 HN1 M97 44 # 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 M97 C1 C6 SING N N 1 M97 C1 H1 SING N N 2 M97 N1 C9 SING Y N 3 M97 N1 HN1 SING N N 4 M97 O1 C7 DOUB N N 5 M97 C2 C20 SING N N 6 M97 C2 C3 DOUB N N 7 M97 N2 C7 SING N N 8 M97 N2 C8 SING N N 9 M97 N2 HN2 SING N N 10 M97 C3 N3 SING N N 11 M97 C3 H3 SING N N 12 M97 N3 C18 SING Y N 13 M97 C4 C1 SING N N 14 M97 C4 C10 SING Y N 15 M97 C5 N1 SING Y N 16 M97 C5 C4 DOUB Y N 17 M97 C5 H5 SING N N 18 M97 C6 C2 SING N N 19 M97 C6 H6 SING N N 20 M97 C7 C1 SING N N 21 M97 C8 O2 DOUB N N 22 M97 C8 C6 SING N N 23 M97 C9 C10 DOUB Y N 24 M97 C9 C14 SING Y N 25 M97 C10 C11 SING Y N 26 M97 C11 C12 DOUB Y N 27 M97 C11 H11 SING N N 28 M97 C12 H12 SING N N 29 M97 C13 C12 SING Y N 30 M97 C13 H13 SING N N 31 M97 C14 C13 DOUB Y N 32 M97 C14 H14 SING N N 33 M97 C15 C16 DOUB Y N 34 M97 C16 C17 SING Y N 35 M97 C16 H16 SING N N 36 M97 C17 H17 SING N N 37 M97 C18 C17 DOUB Y N 38 M97 C18 H18 SING N N 39 M97 C19 N3 DOUB Y N 40 M97 C19 C15 SING Y N 41 M97 C20 C19 SING Y N 42 M97 C21 C20 DOUB Y N 43 M97 C21 C22 SING Y N 44 M97 C21 H21 SING N N 45 M97 C22 C23 DOUB Y N 46 M97 C22 H22 SING N N 47 M97 C23 C15 SING Y N 48 M97 C23 H23 SING N N 49 # 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 M97 SMILES ACDLabs 12.01 "O=C6NC(=O)C(C=3c1c2c(ccc1)ccc[n+]2C=3)C6c4cnc5ccccc45" M97 SMILES_CANONICAL CACTVS 3.370 "O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56" M97 SMILES CACTVS 3.370 "O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56" M97 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H](C(=O)NC3=O)C4=C[n+]5cccc6c5c4ccc6" M97 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)C4=C[n+]5cccc6c5c4ccc6" M97 InChI InChI 1.03 "InChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1" M97 InChIKey InChI 1.03 DVSVKPFSHABFPS-PMACEKPBSA-O # 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 M97 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M97 "Create component" 2011-04-12 RCSB M97 "Modify descriptor" 2011-06-04 RCSB #