data_UI1 # _chem_comp.id UI1 _chem_comp.name "6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-26 _chem_comp.pdbx_modified_date 2021-05-13 _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 411.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UI1 _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 1SQA _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 UI1 N1 N1 N 0 1 N N N 29.552 11.853 28.717 8.477 1.562 -0.632 N1 UI1 1 UI1 C2 C2 C 0 1 N N N 28.330 11.073 28.859 7.957 0.611 0.359 C2 UI1 2 UI1 C3 C3 C 0 1 Y N N 27.263 11.844 29.651 6.466 0.475 0.190 C3 UI1 3 UI1 C4 C4 C 0 1 Y N N 26.579 12.906 29.038 5.953 -0.487 -0.661 C4 UI1 4 UI1 C5 C5 C 0 1 Y N N 25.602 13.606 29.761 4.587 -0.614 -0.818 C5 UI1 5 UI1 C6 C6 C 0 1 Y N N 25.285 13.259 31.111 3.728 0.225 -0.121 C6 UI1 6 UI1 N7 N7 N 0 1 N N N 24.244 14.073 31.686 2.344 0.098 -0.277 N7 UI1 7 UI1 C8 C8 C 0 1 N N N 24.516 14.993 32.592 1.541 1.160 -0.064 C8 UI1 8 UI1 O9 O9 O 0 1 N N N 25.653 15.150 33.021 2.025 2.252 0.160 O9 UI1 9 UI1 C10 C10 C 0 1 Y N N 23.418 15.911 33.026 0.073 0.996 -0.101 C10 UI1 10 UI1 C11 C11 C 0 1 Y N N 23.763 16.969 33.898 -0.479 -0.269 -0.360 C11 UI1 11 UI1 C12 C12 C 0 1 Y N N 22.818 17.896 34.274 -1.833 -0.444 -0.400 C12 UI1 12 UI1 N13 N13 N 0 1 N N N 23.218 18.997 35.111 -2.366 -1.706 -0.658 N13 UI1 13 UI1 C14 C14 C 0 1 Y N N 23.720 18.839 36.429 -1.726 -2.839 -0.184 C14 UI1 14 UI1 N15 N15 N 0 1 Y N N 24.154 19.942 37.085 -2.292 -4.024 -0.359 N15 UI1 15 UI1 C16 C16 C 0 1 Y N N 24.625 19.855 38.349 -1.707 -5.126 0.081 C16 UI1 16 UI1 C17 C17 C 0 1 Y N N 24.658 18.602 38.998 -0.488 -5.029 0.733 C17 UI1 17 UI1 C18 C18 C 0 1 Y N N 24.206 17.480 38.288 0.077 -3.774 0.900 C18 UI1 18 UI1 N19 N19 N 0 1 Y N N 23.747 17.625 37.022 -0.558 -2.713 0.430 N19 UI1 19 UI1 C20 C20 C 0 1 Y N N 21.473 17.783 33.783 -2.692 0.656 -0.178 C20 UI1 20 UI1 C21 C21 C 0 1 Y N N 20.515 18.755 34.160 -4.084 0.500 -0.214 C21 UI1 21 UI1 C22 C22 C 0 1 Y N N 19.186 18.662 33.693 -4.899 1.597 0.008 C22 UI1 22 UI1 C23 C23 C 0 1 Y N N 18.801 17.598 32.854 -4.342 2.861 0.266 C23 UI1 23 UI1 C24 C24 C 0 1 Y N N 19.756 16.625 32.469 -2.996 3.032 0.304 C24 UI1 24 UI1 C25 C25 C 0 1 Y N N 21.101 16.722 32.931 -2.140 1.936 0.084 C25 UI1 25 UI1 C26 C26 C 0 1 Y N N 22.077 15.777 32.541 -0.746 2.091 0.125 C26 UI1 26 UI1 C27 C27 C 0 1 N N N 18.238 19.715 34.126 -6.371 1.437 -0.028 C27 UI1 27 UI1 N28 N28 N 0 1 N N N 18.656 20.693 34.879 -6.893 0.268 -0.268 N28 UI1 28 UI1 N29 N29 N 0 1 N N N 16.965 19.677 33.756 -7.187 2.525 0.191 N29 UI1 29 UI1 C30 C30 C 0 1 Y N N 25.958 12.198 31.728 4.246 1.190 0.733 C30 UI1 30 UI1 C31 C31 C 0 1 Y N N 26.959 11.488 30.991 5.613 1.309 0.890 C31 UI1 31 UI1 HN11 HN11 H 0 0 N N N 30.226 11.326 28.199 9.476 1.671 -0.539 HN11 UI1 32 UI1 HN12 HN12 H 0 0 N N N 29.350 12.704 28.232 8.230 1.280 -1.569 HN12 UI1 33 UI1 H21A H21A H 0 0 N N N 27.935 10.841 27.859 8.429 -0.360 0.214 H21A UI1 34 UI1 H22 H22 H 0 1 N N N 28.562 10.137 29.388 8.177 0.976 1.362 H22 UI1 35 UI1 H4 H4 H 0 1 N N N 26.803 13.182 28.018 6.621 -1.139 -1.203 H4 UI1 36 UI1 H5 H5 H 0 1 N N N 25.079 14.424 29.288 4.187 -1.365 -1.483 H5 UI1 37 UI1 HN7 HN7 H 0 1 N N N 23.298 13.938 31.393 1.961 -0.753 -0.540 HN7 UI1 38 UI1 H11 H11 H 0 1 N N N 24.773 17.050 34.271 0.174 -1.112 -0.530 H11 UI1 39 UI1 H13 H13 H 0 1 N N N 23.138 19.924 34.744 -3.186 -1.791 -1.170 H13 UI1 40 UI1 H16 H16 H 0 1 N N N 24.974 20.740 38.860 -2.174 -6.088 -0.065 H16 UI1 41 UI1 H17 H17 H 0 1 N N N 25.021 18.510 40.011 0.012 -5.912 1.103 H17 UI1 42 UI1 H18 H18 H 0 1 N N N 24.224 16.504 38.749 1.026 -3.664 1.404 H18 UI1 43 UI1 H21 H21 H 0 1 N N N 20.802 19.571 34.807 -4.518 -0.469 -0.412 H21 UI1 44 UI1 H23 H23 H 0 1 N N N 17.781 17.524 32.505 -4.992 3.706 0.436 H23 UI1 45 UI1 H24 H24 H 0 1 N N N 19.465 15.809 31.825 -2.581 4.009 0.503 H24 UI1 46 UI1 H26 H26 H 0 1 N N N 21.814 14.962 31.883 -0.314 3.059 0.329 H26 UI1 47 UI1 H28 H28 H 0 1 N N N 17.922 21.335 35.100 -7.857 0.163 -0.292 H28 UI1 48 UI1 H291 H291 H 0 0 N N N 16.336 20.395 34.055 -6.798 3.396 0.370 H291 UI1 49 UI1 H292 H292 H 0 0 N N N 16.634 18.931 33.178 -8.151 2.420 0.168 H292 UI1 50 UI1 H30 H30 H 0 1 N N N 25.725 11.919 32.745 3.580 1.844 1.277 H30 UI1 51 UI1 H31 H31 H 0 1 N N N 27.489 10.672 31.460 6.016 2.056 1.558 H31 UI1 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 UI1 N1 C2 SING N N 1 UI1 N1 HN11 SING N N 2 UI1 N1 HN12 SING N N 3 UI1 C2 C3 SING N N 4 UI1 C2 H21A SING N N 5 UI1 C2 H22 SING N N 6 UI1 C3 C4 SING Y N 7 UI1 C3 C31 DOUB Y N 8 UI1 C4 C5 DOUB Y N 9 UI1 C4 H4 SING N N 10 UI1 C5 C6 SING Y N 11 UI1 C5 H5 SING N N 12 UI1 C6 N7 SING N N 13 UI1 C6 C30 DOUB Y N 14 UI1 N7 C8 SING N N 15 UI1 N7 HN7 SING N N 16 UI1 C8 O9 DOUB N N 17 UI1 C8 C10 SING N N 18 UI1 C10 C11 SING Y N 19 UI1 C10 C26 DOUB Y N 20 UI1 C11 C12 DOUB Y N 21 UI1 C11 H11 SING N N 22 UI1 C12 N13 SING N N 23 UI1 C12 C20 SING Y N 24 UI1 N13 C14 SING N N 25 UI1 N13 H13 SING N N 26 UI1 C14 N15 SING Y N 27 UI1 C14 N19 DOUB Y N 28 UI1 N15 C16 DOUB Y N 29 UI1 C16 C17 SING Y N 30 UI1 C16 H16 SING N N 31 UI1 C17 C18 DOUB Y N 32 UI1 C17 H17 SING N N 33 UI1 C18 N19 SING Y N 34 UI1 C18 H18 SING N N 35 UI1 C20 C21 SING Y N 36 UI1 C20 C25 DOUB Y N 37 UI1 C21 C22 DOUB Y N 38 UI1 C21 H21 SING N N 39 UI1 C22 C23 SING Y N 40 UI1 C22 C27 SING N N 41 UI1 C23 C24 DOUB Y N 42 UI1 C23 H23 SING N N 43 UI1 C24 C25 SING Y N 44 UI1 C24 H24 SING N N 45 UI1 C25 C26 SING Y N 46 UI1 C26 H26 SING N N 47 UI1 C27 N28 DOUB N N 48 UI1 C27 N29 SING N N 49 UI1 N28 H28 SING N N 50 UI1 N29 H291 SING N N 51 UI1 N29 H292 SING N N 52 UI1 C30 C31 SING Y N 53 UI1 C30 H30 SING N N 54 UI1 C31 H31 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 UI1 SMILES ACDLabs 12.01 "NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2cc(ccc2c1)C(=N)N" UI1 InChI InChI 1.03 "InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)" UI1 InChIKey InChI 1.03 CSWQJKHBMACTGB-UHFFFAOYSA-N UI1 SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(N)=N)cc1" UI1 SMILES CACTVS 3.385 "NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(N)=N)cc1" UI1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)Nc4ccc(cc4)CN" UI1 SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)Nc4ccc(cc4)CN" # # 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 UI1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide" UI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-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 UI1 "Create component" 2004-03-26 RCSB UI1 "Modify descriptor" 2011-06-04 RCSB UI1 "Modify coordinates" 2021-05-13 RCSB ##