data_F1R # _chem_comp.id F1R _chem_comp.name "N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 Cl N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-12 _chem_comp.pdbx_modified_date 2020-07-10 _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 438.913 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1R _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 6M5J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 F1R CAI C1 C 0 1 Y N N 22.635 -20.181 14.754 4.815 -3.263 -0.002 CAI F1R 1 F1R CAJ C2 C 0 1 Y N N 23.345 -20.902 15.708 3.537 -3.341 0.552 CAJ F1R 2 F1R CAK C3 C 0 1 Y N N 22.735 -21.971 16.329 2.782 -2.228 0.755 CAK F1R 3 F1R CAL C4 C 0 1 Y N N 21.389 -22.319 16.019 3.295 -0.970 0.399 CAL F1R 4 F1R CAM C5 C 0 1 Y N N 20.701 -21.596 15.072 4.635 -0.884 -0.184 CAM F1R 5 F1R CAN C6 C 0 1 Y N N 21.328 -20.500 14.423 5.366 -2.075 -0.368 CAN F1R 6 F1R CAO C7 C 0 1 Y N N 18.795 -22.990 15.367 4.459 1.430 -0.360 CAO F1R 7 F1R CAP C8 C 0 1 Y N N 19.415 -23.769 16.318 3.155 1.429 0.199 CAP F1R 8 F1R CAQ C9 C 0 1 Y N N 20.768 -23.436 16.685 2.556 0.212 0.587 CAQ F1R 9 F1R CAR C10 C 0 1 Y N N 18.718 -24.863 16.917 2.467 2.644 0.363 CAR F1R 10 F1R CAS C11 C 0 1 Y N N 17.398 -25.132 16.526 3.060 3.813 -0.017 CAS F1R 11 F1R CAT C12 C 0 1 N N N 17.384 -27.402 17.153 3.066 6.177 -0.275 CAT F1R 12 F1R CAU C13 C 0 1 Y N N 16.776 -24.334 15.560 4.345 3.817 -0.569 CAU F1R 13 F1R CAV C14 C 0 1 Y N N 17.453 -23.272 14.977 5.036 2.660 -0.740 CAV F1R 14 F1R CAW C15 C 0 1 Y N N 16.427 -23.037 19.014 -8.123 -0.613 -1.072 CAW F1R 15 F1R CAX C16 C 0 1 Y N N 18.490 -22.244 19.595 -5.917 -0.401 -0.449 CAX F1R 16 F1R CAY C17 C 0 1 Y N N 17.319 -21.209 17.946 -7.587 -0.081 1.103 CAY F1R 17 F1R CBB C18 C 0 1 N N N 22.162 -23.677 18.875 0.279 -0.089 0.101 CBB F1R 18 F1R CBC C19 C 0 1 N N N 21.872 -24.478 20.154 -1.118 0.014 0.716 CBC F1R 19 F1R CBD C20 C 0 1 N N N 20.367 -24.665 20.443 -2.171 -0.269 -0.358 CBD F1R 20 F1R CBE C21 C 0 1 N N N 19.781 -23.522 21.283 -3.568 -0.166 0.257 CBE F1R 21 F1R NAA N1 N 0 1 Y N N 19.414 -21.927 14.757 5.141 0.297 -0.529 NAA F1R 22 F1R NAB N2 N 0 1 N N N 21.486 -24.234 17.694 1.289 0.183 1.132 NAB F1R 23 F1R NAC N3 N 0 1 N N N 15.349 -23.977 19.232 -9.073 -0.868 -2.041 NAC F1R 24 F1R NAD N4 N 0 1 Y N N 17.512 -23.116 19.763 -6.831 -0.647 -1.382 NAD F1R 25 F1R NAE N5 N 0 1 N N N 19.679 -22.357 20.420 -4.575 -0.437 -0.771 NAE F1R 26 F1R NAF N6 N 0 1 Y N N 18.408 -21.288 18.691 -6.295 -0.121 0.794 NAF F1R 27 F1R NAG N7 N 0 1 N N N 17.217 -20.160 16.953 -7.979 0.216 2.393 NAG F1R 28 F1R NAH N8 N 0 1 Y N N 16.328 -22.067 18.114 -8.501 -0.327 0.170 NAH F1R 29 F1R OAZ O1 O 0 1 N N N 16.687 -26.191 17.098 2.393 4.988 0.141 OAZ F1R 30 F1R CLA CL1 CL 0 0 N N N 23.450 -18.831 13.949 5.728 -4.722 -0.227 CLBA F1R 31 F1R H1 H1 H 0 1 N N N 24.359 -20.628 15.959 3.139 -4.306 0.827 H1 F1R 32 F1R H2 H2 H 0 1 N N N 23.283 -22.550 17.058 1.795 -2.312 1.186 H2 F1R 33 F1R H3 H3 H 0 1 N N N 20.794 -19.923 13.682 6.357 -2.044 -0.795 H3 F1R 34 F1R H4 H4 H 0 1 N N N 19.202 -25.476 17.663 1.474 2.653 0.787 H4 F1R 35 F1R H5 H5 H 0 1 N N N 16.748 -28.171 17.616 2.425 7.040 -0.094 H5 F1R 36 F1R H6 H6 H 0 1 N N N 17.655 -27.715 16.134 3.992 6.288 0.289 H6 F1R 37 F1R H7 H7 H 0 1 N N N 18.297 -27.272 17.752 3.295 6.112 -1.339 H7 F1R 38 F1R H8 H8 H 0 1 N N N 15.759 -24.546 15.265 4.795 4.753 -0.863 H8 F1R 39 F1R H9 H9 H 0 1 N N N 16.965 -22.662 14.231 6.028 2.682 -1.168 H9 F1R 40 F1R H10 H10 H 0 1 N N N 23.247 -23.682 18.695 0.427 -1.092 -0.298 H10 F1R 41 F1R H11 H11 H 0 1 N N N 21.819 -22.642 19.022 0.376 0.640 -0.704 H11 F1R 42 F1R H12 H12 H 0 1 N N N 22.332 -25.472 20.053 -1.215 -0.715 1.521 H12 F1R 43 F1R H13 H13 H 0 1 N N N 22.326 -23.949 21.005 -1.267 1.017 1.115 H13 F1R 44 F1R H14 H14 H 0 1 N N N 19.827 -24.711 19.486 -2.073 0.460 -1.163 H14 F1R 45 F1R H15 H15 H 0 1 N N N 20.228 -25.610 20.988 -2.022 -1.273 -0.757 H15 F1R 46 F1R H16 H16 H 0 1 N N N 20.443 -23.303 22.134 -3.665 -0.895 1.062 H16 F1R 47 F1R H17 H17 H 0 1 N N N 18.785 -23.802 21.656 -3.716 0.837 0.656 H17 F1R 48 F1R H18 H18 H 0 1 N N N 20.814 -24.882 18.051 1.233 -0.492 1.880 H18 F1R 49 F1R H19 H19 H 0 1 N N N 14.589 -23.761 18.620 -8.797 -1.072 -2.948 H19 F1R 50 F1R H20 H20 H 0 1 N N N 15.673 -24.905 19.046 -10.016 -0.843 -1.814 H20 F1R 51 F1R H21 H21 H 0 1 N N N 20.470 -22.366 19.808 -4.300 -0.641 -1.678 H21 F1R 52 F1R H22 H22 H 0 1 N N N 16.336 -20.228 16.485 -8.922 0.245 2.618 H22 F1R 53 F1R H23 H23 H 0 1 N N N 17.289 -19.269 17.401 -7.312 0.396 3.073 H23 F1R 54 # # 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 F1R CLA CAI SING N N 1 F1R CAN CAI DOUB Y N 2 F1R CAN CAM SING Y N 3 F1R CAI CAJ SING Y N 4 F1R NAA CAM DOUB Y N 5 F1R NAA CAO SING Y N 6 F1R CAV CAO DOUB Y N 7 F1R CAV CAU SING Y N 8 F1R CAM CAL SING Y N 9 F1R CAO CAP SING Y N 10 F1R CAU CAS DOUB Y N 11 F1R CAJ CAK DOUB Y N 12 F1R CAL CAK SING Y N 13 F1R CAL CAQ DOUB Y N 14 F1R CAP CAQ SING Y N 15 F1R CAP CAR DOUB Y N 16 F1R CAS CAR SING Y N 17 F1R CAS OAZ SING N N 18 F1R CAQ NAB SING N N 19 F1R NAG CAY SING N N 20 F1R OAZ CAT SING N N 21 F1R NAB CBB SING N N 22 F1R CAY NAH DOUB Y N 23 F1R CAY NAF SING Y N 24 F1R NAH CAW SING Y N 25 F1R NAF CAX DOUB Y N 26 F1R CBB CBC SING N N 27 F1R CAW NAC SING N N 28 F1R CAW NAD DOUB Y N 29 F1R CAX NAD SING Y N 30 F1R CAX NAE SING N N 31 F1R CBC CBD SING N N 32 F1R NAE CBE SING N N 33 F1R CBD CBE SING N N 34 F1R CAJ H1 SING N N 35 F1R CAK H2 SING N N 36 F1R CAN H3 SING N N 37 F1R CAR H4 SING N N 38 F1R CAT H5 SING N N 39 F1R CAT H6 SING N N 40 F1R CAT H7 SING N N 41 F1R CAU H8 SING N N 42 F1R CAV H9 SING N N 43 F1R CBB H10 SING N N 44 F1R CBB H11 SING N N 45 F1R CBC H12 SING N N 46 F1R CBC H13 SING N N 47 F1R CBD H14 SING N N 48 F1R CBD H15 SING N N 49 F1R CBE H16 SING N N 50 F1R CBE H17 SING N N 51 F1R NAB H18 SING N N 52 F1R NAC H19 SING N N 53 F1R NAC H20 SING N N 54 F1R NAE H21 SING N N 55 F1R NAG H22 SING N N 56 F1R NAG H23 SING N N 57 # # 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 F1R InChI InChI 1.03 "InChI=1S/C21H23ClN8O/c1-31-13-5-7-16-15(11-13)18(14-6-4-12(22)10-17(14)27-16)25-8-2-3-9-26-21-29-19(23)28-20(24)30-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,27)(H5,23,24,26,28,29,30)" F1R InChIKey InChI 1.03 YRQBNFDRSZQBNL-UHFFFAOYSA-N F1R SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc4nc(N)nc(N)n4)c2c1" F1R SMILES CACTVS 3.385 "COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc4nc(N)nc(N)n4)c2c1" F1R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)c(c3ccc(cc3n2)Cl)NCCCCNc4nc(nc(n4)N)N" F1R SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)c(c3ccc(cc3n2)Cl)NCCCCNc4nc(nc(n4)N)N" # _pdbx_chem_comp_identifier.comp_id F1R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1R "Create component" 2020-03-12 PDBJ F1R "Initial release" 2020-07-15 RCSB ##