data_E32 # _chem_comp.id E32 _chem_comp.name "7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-14 _chem_comp.pdbx_modified_date 2018-03-29 _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 327.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E32 _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 6FQM _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 E32 F25 F1 F 0 1 N N N 58.611 -50.743 58.249 -1.663 -3.204 0.383 F25 E32 1 E32 C24 C1 C 0 1 Y N N 58.532 -49.543 57.708 -0.893 -2.105 0.234 C24 E32 2 E32 C23 C2 C 0 1 Y N N 58.708 -48.448 58.532 0.480 -2.229 0.166 C23 E32 3 E32 C8 C3 C 0 1 Y N N 58.279 -49.412 56.346 -1.486 -0.847 0.144 C8 E32 4 E32 N6 N1 N 0 1 N N N 58.085 -50.503 55.465 -2.878 -0.725 0.208 N6 E32 5 E32 C5 C4 C 0 1 N N N 58.521 -50.436 54.080 -3.283 0.176 1.317 C5 E32 6 E32 C7 C5 C 0 1 N N N 57.471 -51.788 55.785 -3.413 -0.110 -1.026 C7 E32 7 E32 C2 C6 C 0 1 N N S 58.347 -52.715 54.937 -4.625 0.747 -0.615 C2 E32 8 E32 N1 N2 N 0 1 N N N 57.598 -53.871 54.403 -5.847 0.241 -1.252 N1 E32 9 E32 C4 C7 C 0 1 N N N 58.856 -51.890 53.761 -4.718 0.603 0.921 C4 E32 10 E32 C9 C8 C 0 1 Y N N 58.211 -48.138 55.814 -0.698 0.282 -0.009 C9 E32 11 E32 C10 C9 C 0 1 Y N N 58.389 -47.011 56.603 0.685 0.162 -0.072 C10 E32 12 E32 N11 N3 N 0 1 N N N 58.334 -45.734 56.030 1.471 1.303 -0.226 N11 E32 13 E32 C12 C10 C 0 1 N N N 58.006 -45.655 54.605 0.833 2.619 -0.320 C12 E32 14 E32 C14 C11 C 0 1 N N N 58.776 -44.677 53.725 0.067 3.121 0.905 C14 E32 15 E32 C13 C12 C 0 1 N N N 58.924 -46.183 53.513 1.413 3.747 0.534 C13 E32 16 E32 C15 C13 C 0 1 N N N 58.500 -44.590 56.817 2.814 1.204 -0.289 C15 E32 17 E32 O16 O1 O 0 1 N N N 58.425 -43.435 56.338 3.496 2.204 -0.423 O16 E32 18 E32 C17 C14 C 0 1 Y N N 58.742 -44.780 58.166 3.449 -0.119 -0.195 C17 E32 19 E32 N21 N4 N 0 1 Y N N 58.810 -46.023 58.712 2.664 -1.230 -0.045 N21 E32 20 E32 C22 C15 C 0 1 Y N N 58.639 -47.178 57.958 1.276 -1.099 0.014 C22 E32 21 E32 C20 C16 C 0 1 Y N N 59.057 -45.943 60.049 3.494 -2.303 0.015 C20 E32 22 E32 N18 N5 N 0 1 Y N N 58.935 -43.874 59.151 4.708 -0.507 -0.226 N18 E32 23 E32 C19 C17 C 0 1 Y N N 59.138 -44.573 60.299 4.761 -1.831 -0.100 C19 E32 24 E32 H1 H1 H 0 1 N N N 58.893 -48.571 59.589 0.937 -3.205 0.232 H1 E32 25 E32 H2 H2 H 0 1 N N N 59.407 -49.793 53.974 -3.289 -0.361 2.266 H2 E32 26 E32 H3 H3 H 0 1 N N N 57.717 -50.063 53.429 -2.622 1.041 1.371 H3 E32 27 E32 H4 H4 H 0 1 N N N 56.416 -51.826 55.475 -2.652 0.519 -1.488 H4 E32 28 E32 H5 H5 H 0 1 N N N 57.547 -52.022 56.857 -3.724 -0.888 -1.724 H5 E32 29 E32 H6 H6 H 0 1 N N N 59.200 -53.062 55.538 -4.460 1.790 -0.888 H6 E32 30 E32 H7 H7 H 0 1 N N N 57.255 -54.426 55.161 -6.648 0.795 -0.990 H7 E32 31 E32 H8 H8 H 0 1 N N N 56.828 -53.545 53.854 -5.745 0.206 -2.255 H8 E32 32 E32 H10 H10 H 0 1 N N N 58.355 -52.201 52.832 -5.439 -0.168 1.193 H10 E32 33 E32 H11 H11 H 0 1 N N N 59.943 -52.015 53.651 -4.978 1.556 1.383 H11 E32 34 E32 H12 H12 H 0 1 N N N 58.015 -48.017 54.759 -1.159 1.257 -0.079 H12 E32 35 E32 H13 H13 H 0 1 N N N 56.935 -45.727 54.367 0.440 2.882 -1.302 H13 E32 36 E32 H14 H14 H 0 1 N N N 59.609 -44.096 54.146 -0.830 3.715 0.730 H14 E32 37 E32 H15 H15 H 0 1 N N N 58.242 -44.066 52.982 0.038 2.473 1.781 H15 E32 38 E32 H16 H16 H 0 1 N N N 58.497 -46.657 52.617 2.270 3.511 1.166 H16 E32 39 E32 H17 H17 H 0 1 N N N 59.865 -46.686 53.781 1.402 4.753 0.114 H17 E32 40 E32 H18 H18 H 0 1 N N N 59.165 -46.754 60.754 3.201 -3.336 0.132 H18 E32 41 E32 H19 H19 H 0 1 N N N 59.334 -44.132 61.265 5.660 -2.429 -0.089 H19 E32 42 # 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 E32 C13 C14 SING N N 1 E32 C13 C12 SING N N 2 E32 C14 C12 SING N N 3 E32 C4 C5 SING N N 4 E32 C4 C2 SING N N 5 E32 C5 N6 SING N N 6 E32 N1 C2 SING N N 7 E32 C12 N11 SING N N 8 E32 C2 C7 SING N N 9 E32 N6 C7 SING N N 10 E32 N6 C8 SING N N 11 E32 C9 C8 DOUB Y N 12 E32 C9 C10 SING Y N 13 E32 N11 C10 SING N N 14 E32 N11 C15 SING N N 15 E32 O16 C15 DOUB N N 16 E32 C8 C24 SING Y N 17 E32 C10 C22 DOUB Y N 18 E32 C15 C17 SING N N 19 E32 C24 F25 SING N N 20 E32 C24 C23 DOUB Y N 21 E32 C22 C23 SING Y N 22 E32 C22 N21 SING N N 23 E32 C17 N21 SING Y N 24 E32 C17 N18 DOUB Y N 25 E32 N21 C20 SING Y N 26 E32 N18 C19 SING Y N 27 E32 C20 C19 DOUB Y N 28 E32 C23 H1 SING N N 29 E32 C5 H2 SING N N 30 E32 C5 H3 SING N N 31 E32 C7 H4 SING N N 32 E32 C7 H5 SING N N 33 E32 C2 H6 SING N N 34 E32 N1 H7 SING N N 35 E32 N1 H8 SING N N 36 E32 C4 H10 SING N N 37 E32 C4 H11 SING N N 38 E32 C9 H12 SING N N 39 E32 C12 H13 SING N N 40 E32 C14 H14 SING N N 41 E32 C14 H15 SING N N 42 E32 C13 H16 SING N N 43 E32 C13 H17 SING N N 44 E32 C20 H18 SING N N 45 E32 C19 H19 SING N N 46 # 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 E32 InChI InChI 1.03 "InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1" E32 InChIKey InChI 1.03 FBYRCTKKXBIHCM-JTQLQIEISA-N E32 SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F" E32 SMILES CACTVS 3.385 "N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F" E32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F)C5CC5" E32 SMILES "OpenEye OEToolkits" 2.0.6 "c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CCC(C4)N)F)C5CC5" # 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 E32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E32 "Create component" 2018-02-14 EBI E32 "Initial release" 2018-04-04 RCSB #