data_DA6 # _chem_comp.id DA6 _chem_comp.name "6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C18 H21 Br N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 6BR20686 _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 389.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DA6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DA6 C1 C1 C 0 1 Y N N 12.671 -8.117 20.194 -0.448 -3.906 -0.065 C1 DA6 1 DA6 C2 C2 C 0 1 Y N N 12.659 -8.058 21.584 -1.804 -3.837 -0.011 C2 DA6 2 DA6 C3 C3 C 0 1 Y N N 11.754 -7.508 22.233 -2.486 -2.630 0.069 C3 DA6 3 DA6 C4 C4 C 0 1 Y N N 10.631 -6.892 21.563 -1.810 -1.419 0.098 C4 DA6 4 DA6 C5 C5 C 0 1 Y N N 8.380 -5.839 17.528 2.406 0.900 0.042 C5 DA6 5 DA6 C6 C6 C 0 1 Y N N 8.302 -5.858 16.160 3.764 0.868 -0.010 C6 DA6 6 DA6 C7 C7 C 0 1 Y N N 9.251 -6.438 15.408 4.469 -0.334 -0.090 C7 DA6 7 DA6 C8 C8 C 0 1 Y N N 10.317 -7.004 15.975 3.830 -1.532 -0.120 C8 DA6 8 DA6 C9 C9 C 0 1 Y N N 11.587 -7.612 18.027 1.725 -2.780 -0.097 C9 DA6 9 DA6 N9 N9 N 1 1 N N N 12.589 -8.208 17.297 2.402 -4.001 -0.177 N9 DA6 10 DA6 N10 N10 N 1 1 Y N N 9.566 -6.401 19.486 0.349 -0.305 0.066 N10 DA6 11 DA6 C11 C11 C 0 1 Y N N 11.657 -7.593 19.434 0.329 -2.731 -0.042 C11 DA6 12 DA6 C12 C12 C 0 1 Y N N 10.589 -6.945 20.187 -0.345 -1.432 0.036 C12 DA6 13 DA6 C13 C13 C 0 1 Y N N 10.518 -7.045 17.342 2.421 -1.569 -0.069 C13 DA6 14 DA6 C14 C14 C 0 1 Y N N 9.461 -6.414 18.143 1.679 -0.308 0.016 C14 DA6 15 DA6 BR BR BR 0 0 N N N 6.884 -5.125 15.412 4.724 2.497 0.027 BR DA6 16 DA6 CD1 CD1 C 0 1 N N N 9.630 -6.288 22.365 -2.549 -0.148 0.183 CD1 DA6 17 DA6 OD1 OD1 O 0 1 N N N 8.876 -5.504 21.807 -1.944 0.899 0.312 OD1 DA6 18 DA6 ND1 ND1 N 0 1 N N N 10.082 -5.666 23.647 -3.895 -0.145 0.117 ND1 DA6 19 DA6 CD2 CD2 C 0 1 N N N 9.226 -4.573 24.299 -4.630 1.120 0.202 CD2 DA6 20 DA6 CD3 CD3 C 0 1 N N N 10.327 -3.393 24.379 -6.131 0.845 0.102 CD3 DA6 21 DA6 ND2 ND2 N 0 1 N N N 11.547 -3.561 25.201 -6.868 2.113 0.187 ND2 DA6 22 DA6 CD7 CD7 C 0 1 N N N 12.441 -2.415 24.930 -6.724 2.773 -1.118 CD7 DA6 23 DA6 CD8 CD8 C 0 1 N N N 11.375 -3.869 26.590 -8.288 1.768 0.330 CD8 DA6 24 DA6 H1 H1 H 0 1 N N N 13.517 -8.597 19.674 0.038 -4.868 -0.127 H1 DA6 25 DA6 H2 H2 H 0 1 N N N 13.440 -8.487 22.232 -2.373 -4.755 -0.031 H2 DA6 26 DA6 H3 H3 H 0 1 N N N 11.933 -7.562 23.319 -3.565 -2.634 0.111 H3 DA6 27 DA6 H5 H5 H 0 1 N N N 7.582 -5.366 18.126 1.887 1.845 0.104 H5 DA6 28 DA6 H7 H7 H 0 1 N N N 9.153 -6.449 14.309 5.548 -0.311 -0.129 H7 DA6 29 DA6 H8 H8 H 0 1 N N N 11.056 -7.452 15.290 4.396 -2.449 -0.182 H8 DA6 30 DA6 HN91 1HN9 H 0 0 N N N 12.538 -8.221 16.278 2.529 -4.251 -1.147 HN91 DA6 31 DA6 HN92 2HN9 H 0 0 N N N 13.479 -7.791 17.570 3.303 -3.915 0.269 HN92 DA6 32 DA6 HN93 3HN9 H 0 0 N N N 12.702 -9.166 17.627 1.863 -4.716 0.287 HN93 DA6 33 DA6 H10 H10 H 0 1 N N N 8.817 -5.946 20.009 -0.122 0.542 0.120 H10 DA6 34 DA6 HND1 1HND H 0 0 N N N 10.956 -5.980 24.068 -4.377 -0.980 0.014 HND1 DA6 35 DA6 HD21 1HD2 H 0 0 N N N 8.272 -4.320 23.779 -4.325 1.773 -0.616 HD21 DA6 36 DA6 HD22 2HD2 H 0 0 N N N 8.728 -4.846 25.258 -4.411 1.604 1.153 HD22 DA6 37 DA6 HD31 1HD3 H 0 0 N N N 10.637 -3.133 23.340 -6.436 0.193 0.920 HD31 DA6 38 DA6 HD32 2HD3 H 0 0 N N N 9.814 -2.456 24.701 -6.350 0.361 -0.849 HD32 DA6 39 DA6 HD71 1HD7 H 0 0 N N N 13.359 -2.541 25.549 -5.681 3.050 -1.271 HD71 DA6 40 DA6 HD72 2HD7 H 0 0 N N N 12.665 -2.290 23.845 -7.038 2.090 -1.907 HD72 DA6 41 DA6 HD73 3HD7 H 0 0 N N N 11.942 -1.431 25.093 -7.345 3.668 -1.143 HD73 DA6 42 DA6 HD81 1HD8 H 0 0 N N N 12.293 -3.995 27.209 -8.611 1.189 -0.535 HD81 DA6 43 DA6 HD82 2HD8 H 0 0 N N N 10.718 -3.099 27.059 -8.429 1.176 1.235 HD82 DA6 44 DA6 HD83 3HD8 H 0 0 N N N 10.736 -4.777 26.689 -8.880 2.681 0.398 HD83 DA6 45 # # 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 DA6 C1 C2 DOUB Y N 1 DA6 C1 C11 SING Y N 2 DA6 C1 H1 SING N N 3 DA6 C2 C3 SING Y N 4 DA6 C2 H2 SING N N 5 DA6 C3 C4 DOUB Y N 6 DA6 C3 H3 SING N N 7 DA6 C4 C12 SING Y N 8 DA6 C4 CD1 SING N N 9 DA6 C5 C6 DOUB Y N 10 DA6 C5 C14 SING Y N 11 DA6 C5 H5 SING N N 12 DA6 C6 C7 SING Y N 13 DA6 C6 BR SING N N 14 DA6 C7 C8 DOUB Y N 15 DA6 C7 H7 SING N N 16 DA6 C8 C13 SING Y N 17 DA6 C8 H8 SING N N 18 DA6 C9 N9 SING N N 19 DA6 C9 C11 DOUB Y N 20 DA6 C9 C13 SING Y N 21 DA6 N9 HN91 SING N N 22 DA6 N9 HN92 SING N N 23 DA6 N9 HN93 SING N N 24 DA6 N10 C12 DOUB Y N 25 DA6 N10 C14 SING Y N 26 DA6 N10 H10 SING N N 27 DA6 C11 C12 SING Y N 28 DA6 C13 C14 DOUB Y N 29 DA6 CD1 OD1 DOUB N N 30 DA6 CD1 ND1 SING N N 31 DA6 ND1 CD2 SING N N 32 DA6 ND1 HND1 SING N N 33 DA6 CD2 CD3 SING N N 34 DA6 CD2 HD21 SING N N 35 DA6 CD2 HD22 SING N N 36 DA6 CD3 ND2 SING N N 37 DA6 CD3 HD31 SING N N 38 DA6 CD3 HD32 SING N N 39 DA6 ND2 CD7 SING N N 40 DA6 ND2 CD8 SING N N 41 DA6 CD7 HD71 SING N N 42 DA6 CD7 HD72 SING N N 43 DA6 CD7 HD73 SING N N 44 DA6 CD8 HD81 SING N N 45 DA6 CD8 HD82 SING N N 46 DA6 CD8 HD83 SING N N 47 # # 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 DA6 SMILES ACDLabs 10.04 "O=C(NCCN(C)C)c3cccc2c(c1ccc(Br)cc1[nH+]c23)[NH3+]" DA6 SMILES_CANONICAL CACTVS 3.341 "CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccc(Br)cc3[nH+]c12" DA6 SMILES CACTVS 3.341 "CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccc(Br)cc3[nH+]c12" DA6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[NH3+])Br" DA6 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[NH3+])Br" DA6 InChI InChI 1.03 "InChI=1S/C18H19BrN4O/c1-23(2)9-8-21-18(24)14-5-3-4-13-16(20)12-7-6-11(19)10-15(12)22-17(13)14/h3-7,10H,8-9H2,1-2H3,(H2,20,22)(H,21,24)/p+2" DA6 InChIKey InChI 1.03 HBKKAYCZISIMFL-UHFFFAOYSA-P # # 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 DA6 "SYSTEMATIC NAME" ACDLabs 10.04 "9-ammonio-3-bromo-5-{[2-(dimethylamino)ethyl]carbamoyl}acridinium" DA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[3-bromo-5-(2-dimethylaminoethylcarbamoyl)acridin-10-ium-9-yl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DA6 "Create component" 1999-07-08 RCSB DA6 "Modify descriptor" 2011-06-04 RCSB DA6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DA6 _pdbx_chem_comp_synonyms.name 6BR20686 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##