data_BMF # _chem_comp.id BMF _chem_comp.name Bromosporine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 404.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BMF _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 5C4Q _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 BMF C10 C1 C 0 1 Y N N -34.048 12.400 -2.781 -1.119 -1.124 -0.045 C10 BMF 1 BMF N12 N1 N 0 1 Y N N -34.237 12.155 -0.376 0.077 0.979 0.026 N12 BMF 2 BMF C15 C2 C 0 1 Y N N -36.973 11.265 -0.476 2.497 -0.240 -0.535 C15 BMF 3 BMF C17 C3 C 0 1 N N N -39.236 11.052 -1.559 4.748 -0.741 0.031 C17 BMF 4 BMF C20 C4 C 0 1 N N N -42.117 12.299 -1.582 8.297 -1.739 0.134 C20 BMF 5 BMF C22 C5 C 0 1 Y N N -36.255 11.586 -1.628 1.344 -0.969 -0.437 C22 BMF 6 BMF C26 C6 C 0 1 N N N -33.186 12.293 2.402 0.479 4.149 0.367 C26 BMF 7 BMF C28 C7 C 0 1 Y N N -31.878 12.853 -3.813 -2.239 -3.249 -0.131 C28 BMF 8 BMF C01 C8 C 0 1 N N N -31.557 13.514 -6.218 -4.702 -3.446 0.256 C01 BMF 9 BMF C02 C9 C 0 1 Y N N -32.451 13.139 -5.062 -3.441 -2.628 0.150 C02 BMF 10 BMF C03 C10 C 0 1 Y N N -33.849 13.055 -5.174 -3.488 -1.253 0.346 C03 BMF 11 BMF N04 N2 N 0 1 N N N -34.511 13.340 -6.451 -4.703 -0.630 0.641 N04 BMF 12 BMF S05 S1 S 0 1 N N N -35.358 12.255 -7.401 -5.025 0.881 0.046 S05 BMF 13 BMF C06 C11 C 0 1 N N N -36.121 13.177 -8.610 -4.945 0.684 -1.756 C06 BMF 14 BMF O07 O1 O 0 1 N N N -36.325 11.694 -6.538 -6.359 1.144 0.460 O07 BMF 15 BMF O08 O2 O 0 1 N N N -34.429 11.389 -8.033 -3.944 1.678 0.509 O08 BMF 16 BMF C09 C12 C 0 1 Y N N -34.619 12.695 -4.041 -2.329 -0.498 0.244 C09 BMF 17 BMF C11 C13 C 0 1 Y N N -34.861 12.031 -1.570 0.126 -0.324 -0.150 C11 BMF 18 BMF N13 N3 N 0 1 Y N N -34.997 11.827 0.735 1.235 1.754 -0.068 N13 BMF 19 BMF C14 C14 C 0 1 Y N N -36.326 11.384 0.767 2.441 1.160 -0.346 C14 BMF 20 BMF N16 N4 N 0 1 N N N -38.345 10.811 -0.469 3.708 -0.868 -0.818 N16 BMF 21 BMF O18 O3 O 0 1 N N N -40.469 10.512 -1.225 5.947 -1.261 -0.292 O18 BMF 22 BMF C19 C15 C 0 1 N N N -41.509 10.986 -2.103 7.021 -1.086 0.670 C19 BMF 23 BMF O21 O4 O 0 1 N N N -38.968 11.608 -2.566 4.602 -0.157 1.086 O21 BMF 24 BMF N23 N5 N 0 1 Y N N -36.661 11.180 2.089 3.346 2.124 -0.372 N23 BMF 25 BMF N24 N6 N 0 1 Y N N -35.587 11.475 2.859 2.773 3.251 -0.132 N24 BMF 26 BMF C25 C16 C 0 1 Y N N -34.549 11.875 2.069 1.489 3.074 0.060 C25 BMF 27 BMF C27 C17 C 0 1 Y N N -32.654 12.498 -2.691 -1.080 -2.505 -0.229 C27 BMF 28 BMF H1 H1 H 0 1 N N N -42.906 12.637 -2.270 8.575 -1.270 -0.810 H1 BMF 29 BMF H2 H2 H 0 1 N N N -42.548 12.133 -0.584 9.103 -1.608 0.856 H2 BMF 30 BMF H3 H3 H 0 1 N N N -41.332 13.067 -1.519 8.122 -2.803 -0.026 H3 BMF 31 BMF H4 H4 H 0 1 N N N -36.741 11.504 -2.589 1.368 -2.039 -0.578 H4 BMF 32 BMF H5 H5 H 0 1 N N N -33.046 12.253 3.492 0.403 4.279 1.446 H5 BMF 33 BMF H6 H6 H 0 1 N N N -32.466 11.618 1.915 0.796 5.087 -0.091 H6 BMF 34 BMF H7 H7 H 0 1 N N N -33.021 13.322 2.048 -0.493 3.860 -0.034 H7 BMF 35 BMF H8 H8 H 0 1 N N N -30.804 12.907 -3.708 -2.206 -4.319 -0.274 H8 BMF 36 BMF H9 H9 H 0 1 N N N -31.419 14.605 -6.236 -4.838 -3.772 1.287 H9 BMF 37 BMF H10 H10 H 0 1 N N N -30.580 13.022 -6.100 -5.555 -2.839 -0.048 H10 BMF 38 BMF H11 H11 H 0 1 N N N -32.020 13.188 -7.161 -4.626 -4.317 -0.394 H11 BMF 39 BMF H12 H12 H 0 1 N N N -33.788 13.694 -7.044 -5.359 -1.083 1.195 H12 BMF 40 BMF H13 H13 H 0 1 N N N -36.849 13.859 -8.147 -5.147 1.642 -2.235 H13 BMF 41 BMF H14 H14 H 0 1 N N N -35.366 13.762 -9.156 -3.951 0.338 -2.040 H14 BMF 42 BMF H15 H15 H 0 1 N N N -36.641 12.506 -9.309 -5.689 -0.046 -2.075 H15 BMF 43 BMF H16 H16 H 0 1 N N N -35.693 12.643 -4.144 -2.364 0.572 0.387 H16 BMF 44 BMF H17 H17 H 0 1 N N N -38.683 10.310 0.328 3.804 -1.396 -1.626 H17 BMF 45 BMF H18 H18 H 0 1 N N N -42.300 10.224 -2.167 6.743 -1.555 1.614 H18 BMF 46 BMF H19 H19 H 0 1 N N N -41.084 11.159 -3.103 7.196 -0.023 0.830 H19 BMF 47 BMF H20 H20 H 0 1 N N N -32.166 12.299 -1.748 -0.142 -2.994 -0.449 H20 BMF 48 # # 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 BMF C06 S05 SING N N 1 BMF O08 S05 DOUB N N 2 BMF S05 O07 DOUB N N 3 BMF S05 N04 SING N N 4 BMF N04 C03 SING N N 5 BMF C01 C02 SING N N 6 BMF C03 C02 DOUB Y N 7 BMF C03 C09 SING Y N 8 BMF C02 C28 SING Y N 9 BMF C09 C10 DOUB Y N 10 BMF C28 C27 DOUB Y N 11 BMF C10 C27 SING Y N 12 BMF C10 C11 SING N N 13 BMF O21 C17 DOUB N N 14 BMF C19 C20 SING N N 15 BMF C19 O18 SING N N 16 BMF C22 C11 SING Y N 17 BMF C22 C15 DOUB Y N 18 BMF C11 N12 DOUB Y N 19 BMF C17 O18 SING N N 20 BMF C17 N16 SING N N 21 BMF C15 N16 SING N N 22 BMF C15 C14 SING Y N 23 BMF N12 N13 SING Y N 24 BMF N13 C14 SING Y N 25 BMF N13 C25 SING Y N 26 BMF C14 N23 DOUB Y N 27 BMF C25 C26 SING N N 28 BMF C25 N24 DOUB Y N 29 BMF N23 N24 SING Y N 30 BMF C20 H1 SING N N 31 BMF C20 H2 SING N N 32 BMF C20 H3 SING N N 33 BMF C22 H4 SING N N 34 BMF C26 H5 SING N N 35 BMF C26 H6 SING N N 36 BMF C26 H7 SING N N 37 BMF C28 H8 SING N N 38 BMF C01 H9 SING N N 39 BMF C01 H10 SING N N 40 BMF C01 H11 SING N N 41 BMF N04 H12 SING N N 42 BMF C06 H13 SING N N 43 BMF C06 H14 SING N N 44 BMF C06 H15 SING N N 45 BMF C09 H16 SING N N 46 BMF N16 H17 SING N N 47 BMF C19 H18 SING N N 48 BMF C19 H19 SING N N 49 BMF C27 H20 SING N N 50 # # 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 BMF SMILES ACDLabs 12.01 "c1(ccc(C)c(c1)NS(=O)(C)=O)c2nn3c(c(NC(OCC)=O)c2)nnc3C" BMF InChI InChI 1.03 "InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)" BMF InChIKey InChI 1.03 UYBRROMMFMPJAN-UHFFFAOYSA-N BMF SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3" BMF SMILES CACTVS 3.385 "CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3" BMF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C" BMF SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C" # # 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 BMF "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate" BMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl N-[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BMF "Create component" 2015-06-19 RCSB BMF "Modify synonyms" 2015-06-26 RCSB BMF "Initial release" 2015-07-07 RCSB BMF "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BMF _pdbx_chem_comp_synonyms.name "ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##