data_8FW # _chem_comp.id 8FW _chem_comp.name "~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-06 _chem_comp.pdbx_modified_date 2017-05-19 _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 402.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8FW _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 5N1B _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 8FW C28 C1 C 0 1 Y N N -18.475 17.043 -20.754 2.223 5.782 0.875 C28 8FW 1 8FW C29 C2 C 0 1 Y N N -18.354 17.123 -22.126 1.219 6.386 0.131 C29 8FW 2 8FW C22 C3 C 0 1 Y N N -25.203 18.976 -26.314 1.844 -3.305 2.411 C22 8FW 3 8FW C23 C4 C 0 1 Y N N -24.805 18.311 -25.163 1.184 -2.315 1.717 C23 8FW 4 8FW C21 C5 C 0 1 Y N N -26.263 19.855 -26.285 2.971 -3.916 1.873 C21 8FW 5 8FW C27 C6 C 0 1 Y N N -19.662 16.712 -20.130 2.231 4.415 1.057 C27 8FW 6 8FW C30 C7 C 0 1 Y N N -19.428 16.875 -22.960 0.224 5.639 -0.433 C30 8FW 7 8FW C15 C8 C 0 1 Y N N -26.524 19.399 -23.946 2.769 -2.519 -0.090 C15 8FW 8 8FW C14 C9 C 0 1 Y N N -25.466 18.507 -23.957 1.645 -1.911 0.453 C14 8FW 9 8FW C20 C10 C 0 1 Y N N -26.908 20.052 -25.085 3.438 -3.530 0.626 C20 8FW 10 8FW C26 C11 C 0 1 Y N N -20.748 16.459 -20.952 1.225 3.640 0.496 C26 8FW 11 8FW C31 C12 C 0 1 Y N N -20.611 16.545 -22.326 0.212 4.252 -0.262 C31 8FW 12 8FW C24 C13 C 0 1 Y N N -22.668 15.991 -21.766 -0.193 2.117 -0.239 C24 8FW 13 8FW C16 C14 C 0 1 N N N -27.411 19.821 -22.866 3.535 -2.369 -1.357 C16 8FW 14 8FW C12 C15 C 0 1 N N N -25.003 17.769 -22.756 0.936 -0.848 -0.295 C12 8FW 15 8FW C3 C16 C 0 1 N N N -24.014 9.697 -20.308 -6.481 -1.820 -0.028 C3 8FW 16 8FW C19 C17 C 0 1 N N N -28.056 20.945 -24.834 4.567 -3.944 -0.229 C19 8FW 17 8FW C2 C18 C 0 1 N N N -24.756 8.955 -21.380 -7.177 -3.103 -0.403 C2 8FW 18 8FW C7 C19 C 0 1 N N N -24.086 13.363 -20.904 -3.022 -0.454 -0.428 C7 8FW 19 8FW C8 C20 C 0 1 N N N -24.190 14.143 -22.190 -2.316 0.849 -0.047 C8 8FW 20 8FW C6 C21 C 0 1 N N N -24.583 11.959 -21.153 -4.481 -0.395 0.028 C6 8FW 21 8FW C9 C22 C 0 1 N N S -24.081 15.631 -21.925 -0.857 0.790 -0.503 C9 8FW 22 8FW N25 N1 N 0 1 Y N N -22.034 16.111 -20.622 0.945 2.289 0.486 N25 8FW 23 8FW N4 N2 N 0 1 N N N -23.713 9.003 -19.268 -7.132 -0.887 0.586 N4 8FW 24 8FW N32 N3 N 0 1 Y N N -21.845 16.240 -22.821 -0.617 3.263 -0.684 N32 8FW 25 8FW N18 N4 N 0 1 N N N -28.264 20.746 -23.419 4.556 -3.245 -1.330 N18 8FW 26 8FW N11 N5 N 0 1 N N N -24.697 16.430 -22.972 -0.155 -0.263 0.237 N11 8FW 27 8FW N5 N6 N 0 1 N N N -23.696 11.021 -20.481 -5.158 -1.642 -0.337 N5 8FW 28 8FW O17 O1 O 0 1 N N N -27.407 19.403 -21.724 3.283 -1.594 -2.257 O17 8FW 29 8FW O13 O2 O 0 1 N N N -24.900 18.366 -21.688 1.338 -0.503 -1.389 O13 8FW 30 8FW H1 H1 H 0 1 N N N -17.608 17.247 -20.144 3.005 6.385 1.311 H1 8FW 31 8FW H2 H2 H 0 1 N N N -17.399 17.385 -22.558 1.225 7.457 -0.003 H2 8FW 32 8FW H3 H3 H 0 1 N N N -24.677 18.803 -27.241 1.485 -3.605 3.385 H3 8FW 33 8FW H4 H4 H 0 1 N N N -23.968 17.630 -25.205 0.310 -1.847 2.145 H4 8FW 34 8FW H5 H5 H 0 1 N N N -26.579 20.374 -27.178 3.481 -4.691 2.425 H5 8FW 35 8FW H6 H6 H 0 1 N N N -19.740 16.653 -19.054 3.018 3.949 1.632 H6 8FW 36 8FW H7 H7 H 0 1 N N N -19.348 16.935 -24.035 -0.550 6.119 -1.013 H7 8FW 37 8FW H8 H8 H 0 1 N N N -28.596 21.577 -25.523 5.290 -4.706 0.019 H8 8FW 38 8FW H9 H9 H 0 1 N N N -24.918 7.915 -21.062 -7.611 -3.003 -1.398 H9 8FW 39 8FW H10 H10 H 0 1 N N N -25.728 9.440 -21.556 -6.456 -3.921 -0.402 H10 8FW 40 8FW H11 H11 H 0 1 N N N -24.167 8.967 -22.309 -7.966 -3.312 0.318 H11 8FW 41 8FW H12 H12 H 0 1 N N N -23.038 13.332 -20.573 -2.985 -0.585 -1.510 H12 8FW 42 8FW H13 H13 H 0 1 N N N -24.702 13.842 -20.129 -2.523 -1.293 0.056 H13 8FW 43 8FW H14 H14 H 0 1 N N N -25.160 13.931 -22.663 -2.814 1.688 -0.532 H14 8FW 44 8FW H15 H15 H 0 1 N N N -23.378 13.836 -22.865 -2.353 0.979 1.034 H15 8FW 45 8FW H16 H16 H 0 1 N N N -25.603 11.852 -20.756 -4.519 -0.265 1.110 H16 8FW 46 8FW H17 H17 H 0 1 N N N -24.587 11.755 -22.234 -4.980 0.444 -0.457 H17 8FW 47 8FW H18 H18 H 0 1 N N N -24.599 15.840 -20.977 -0.818 0.571 -1.571 H18 8FW 48 8FW H19 H19 H 0 1 N N N -22.409 15.977 -19.705 1.463 1.591 0.916 H19 8FW 49 8FW H20 H20 H 0 1 N N N -23.214 9.542 -18.589 -6.684 -0.061 0.828 H20 8FW 50 8FW H22 H22 H 0 1 N N N -24.903 16.012 -23.857 -0.477 -0.538 1.109 H22 8FW 51 8FW H23 H23 H 0 1 N N N -22.820 11.354 -20.132 -4.669 -2.342 -0.798 H23 8FW 52 # 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 8FW C22 C21 DOUB Y N 1 8FW C22 C23 SING Y N 2 8FW C21 C20 SING Y N 3 8FW C23 C14 DOUB Y N 4 8FW C20 C19 SING N N 5 8FW C20 C15 DOUB Y N 6 8FW C19 N18 DOUB N N 7 8FW C14 C15 SING Y N 8 8FW C14 C12 SING N N 9 8FW C15 C16 SING N N 10 8FW N18 C16 SING N N 11 8FW N11 C12 SING N N 12 8FW N11 C9 SING N N 13 8FW C30 C31 DOUB Y N 14 8FW C30 C29 SING Y N 15 8FW C16 O17 DOUB N N 16 8FW N32 C31 SING Y N 17 8FW N32 C24 DOUB Y N 18 8FW C12 O13 DOUB N N 19 8FW C31 C26 SING Y N 20 8FW C8 C9 SING N N 21 8FW C8 C7 SING N N 22 8FW C29 C28 DOUB Y N 23 8FW C9 C24 SING N N 24 8FW C24 N25 SING Y N 25 8FW C2 C3 SING N N 26 8FW C6 C7 SING N N 27 8FW C6 N5 SING N N 28 8FW C26 N25 SING Y N 29 8FW C26 C27 DOUB Y N 30 8FW C28 C27 SING Y N 31 8FW N5 C3 SING N N 32 8FW C3 N4 DOUB N N 33 8FW C28 H1 SING N N 34 8FW C29 H2 SING N N 35 8FW C22 H3 SING N N 36 8FW C23 H4 SING N N 37 8FW C21 H5 SING N N 38 8FW C27 H6 SING N N 39 8FW C30 H7 SING N N 40 8FW C19 H8 SING N N 41 8FW C2 H9 SING N N 42 8FW C2 H10 SING N N 43 8FW C2 H11 SING N N 44 8FW C7 H12 SING N N 45 8FW C7 H13 SING N N 46 8FW C8 H14 SING N N 47 8FW C8 H15 SING N N 48 8FW C6 H16 SING N N 49 8FW C6 H17 SING N N 50 8FW C9 H18 SING N N 51 8FW N25 H19 SING N N 52 8FW N4 H20 SING N N 53 8FW N11 H22 SING N N 54 8FW N5 H23 SING N N 55 # 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 8FW InChI InChI 1.03 "InChI=1S/C22H22N6O2/c1-13(23)24-11-5-10-18(20-26-16-8-2-3-9-17(16)27-20)28-21(29)15-7-4-6-14-12-25-22(30)19(14)15/h2-4,6-9,12,18H,5,10-11H2,1H3,(H2,23,24)(H,26,27)(H,28,29)/t18-/m0/s1" 8FW InChIKey InChI 1.03 YBTBNNSKYRVVMF-SFHVURJKSA-N 8FW SMILES_CANONICAL CACTVS 3.385 "CC(=N)NCCC[C@H](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3" 8FW SMILES CACTVS 3.385 "CC(=N)NCCC[CH](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3" 8FW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\C)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4" 8FW SMILES "OpenEye OEToolkits" 2.0.6 "CC(=N)NCCCC(c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4" # 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 8FW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8FW "Create component" 2017-02-06 RCSB 8FW "Initial release" 2017-05-24 RCSB #