data_3BF # _chem_comp.id 3BF _chem_comp.name "thiazotropsin B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H36 N9 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-07-17 _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 558.676 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3BF _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 2MND _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 3BF N2 N2 N 0 1 N N N -3.335 5.941 0.176 9.450 -1.331 0.145 N2 3BF 1 3BF C4 C4 C 0 1 Y N N -5.155 6.566 -1.431 8.151 0.755 0.286 C4 3BF 2 3BF N5 N5 N 0 1 Y N N -5.803 5.894 -2.329 6.824 1.059 0.236 N5 3BF 3 3BF N8 N8 N 0 1 N N N -5.270 2.480 -3.438 4.142 -1.487 -0.189 N8 3BF 4 3BF C6 C6 C 0 1 Y N N -5.357 4.674 -2.411 6.149 -0.118 0.074 C6 3BF 5 3BF C7 C7 C 0 1 N N N -5.853 3.613 -3.322 4.687 -0.265 -0.031 C7 3BF 6 3BF C9 C9 C 0 1 Y N N -5.619 1.539 -4.351 2.747 -1.627 -0.289 C9 3BF 7 3BF C10 C10 C 0 1 Y N N -6.274 1.747 -5.568 2.067 -2.794 -0.445 C10 3BF 8 3BF C11 C11 C 0 1 N N N -7.180 0.367 -7.422 -0.331 -3.513 -0.654 C11 3BF 9 3BF "O1'" "O1'" O 0 1 N N N -3.844 8.050 0.532 10.663 0.508 0.407 "O1'" 3BF 10 3BF "C1'" "C1'" C 0 1 N N N -3.205 7.048 0.804 10.633 -0.697 0.277 "C1'" 3BF 11 3BF C1 C1 C 0 1 N N N -2.238 7.133 1.959 11.916 -1.487 0.262 C1 3BF 12 3BF C3 C3 C 0 1 Y N N -4.269 5.708 -0.912 8.255 -0.596 0.153 C3 3BF 13 3BF C5 C5 C 0 1 N N N -6.895 6.451 -3.125 6.232 2.395 0.338 C5 3BF 14 3BF N6 N6 N 0 1 Y N N -4.359 4.530 -1.537 7.027 -1.099 0.027 N6 3BF 15 3BF O7 O7 O 0 1 N N N -6.853 3.864 -3.972 3.972 0.717 0.026 O7 3BF 16 3BF N11 N11 N 0 1 Y N N -6.390 0.571 -6.212 0.737 -2.523 -0.494 N11 3BF 17 3BF C13 C13 C 0 1 Y N N -5.341 0.167 -4.284 1.806 -0.589 -0.240 C13 3BF 18 3BF C12 C12 C 0 1 Y N N -5.755 -0.386 -5.501 0.559 -1.164 -0.369 C12 3BF 19 3BF C14 C14 C 0 1 N N N -5.507 -1.787 -6.022 -0.724 -0.456 -0.372 C14 3BF 20 3BF O12 O12 O 0 1 N N N -5.523 -1.911 -7.235 -1.766 -1.084 -0.396 O12 3BF 21 3BF N14 N14 N 0 1 N N N -5.275 -2.790 -5.262 -0.751 0.892 -0.349 N14 3BF 22 3BF C15 C15 C 0 1 Y N N -4.950 -4.115 -5.764 -1.962 1.560 -0.243 C15 3BF 23 3BF S16 S16 S 0 1 Y N N -4.793 -4.501 -7.394 -2.158 3.309 -0.207 S16 3BF 24 3BF C17 C17 C 0 1 Y N N -4.326 -6.077 -7.110 -3.854 3.136 -0.073 C17 3BF 25 3BF C20 C20 C 0 1 N N N -3.946 -7.025 -8.227 -4.842 4.271 0.019 C20 3BF 26 3BF C21 C21 C 0 1 N N N -3.374 -6.263 -9.454 -4.621 5.035 1.326 C21 3BF 27 3BF C28 C28 C 0 1 N N N -5.200 -7.847 -8.624 -4.642 5.218 -1.166 C28 3BF 28 3BF N19 N19 N 0 1 Y N N -4.726 -5.210 -5.023 -3.124 0.994 -0.161 N19 3BF 29 3BF C18 C18 C 0 1 Y N N -4.373 -6.269 -5.780 -4.167 1.825 -0.063 C18 3BF 30 3BF C22 C22 C 0 1 N N N -4.051 -7.555 -5.108 -5.554 1.344 0.043 C22 3BF 31 3BF O22 O22 O 0 1 N N N -3.688 -8.500 -5.790 -6.476 2.137 0.023 O22 3BF 32 3BF N22 N22 N 0 1 N N N -4.149 -7.642 -3.835 -5.802 0.024 0.161 N22 3BF 33 3BF C23 C23 C 0 1 N N N -3.714 -8.915 -3.261 -7.183 -0.455 0.266 C23 3BF 34 3BF C24 C24 C 0 1 N N N -2.218 -8.817 -2.864 -7.186 -1.980 0.389 C24 3BF 35 3BF C25 C25 C 0 1 N N N -1.227 -8.791 -4.067 -8.628 -2.480 0.499 C25 3BF 36 3BF N26 N26 N 1 1 N N N -1.210 -9.989 -4.958 -8.630 -3.944 0.617 N26 3BF 37 3BF C29 C29 C 0 1 N N N -0.224 -9.784 -6.057 -10.004 -4.415 0.842 C29 3BF 38 3BF C27 C27 C 0 1 N N N -0.897 -11.245 -4.221 -8.107 -4.536 -0.622 C27 3BF 39 3BF H2 H2 H 0 1 N N N -2.750 5.179 0.455 9.426 -2.295 0.041 H2 3BF 40 3BF H4 H4 H 0 1 N N N -5.299 7.601 -1.159 8.965 1.454 0.403 H4 3BF 41 3BF H8 H8 H 0 1 N N N -4.512 2.276 -2.819 4.713 -2.270 -0.235 H8 3BF 42 3BF H10 H10 H 0 1 N N N -6.630 2.699 -5.933 2.512 -3.776 -0.517 H10 3BF 43 3BF H111 H111 H 0 0 N N N -7.102 -0.684 -7.739 -0.599 -3.918 0.321 H111 3BF 44 3BF H112 H112 H 0 0 N N N -8.233 0.611 -7.218 -1.203 -3.037 -1.102 H112 3BF 45 3BF H113 H113 H 0 0 N N N -6.801 1.020 -8.222 0.015 -4.319 -1.300 H113 3BF 46 3BF H102 H102 H 0 0 N N N -2.270 8.144 2.391 12.006 -2.017 -0.686 H102 3BF 47 3BF H101 H101 H 0 0 N N N -2.519 6.397 2.727 12.761 -0.808 0.380 H101 3BF 48 3BF H103 H103 H 0 0 N N N -1.220 6.920 1.601 11.910 -2.206 1.081 H103 3BF 49 3BF H53 H53 H 0 1 N N N -7.055 7.502 -2.844 6.147 2.831 -0.658 H53 3BF 50 3BF H51 H51 H 0 1 N N N -6.637 6.392 -4.193 5.242 2.320 0.788 H51 3BF 51 3BF H52 H52 H 0 1 N N N -7.815 5.877 -2.938 6.867 3.027 0.959 H52 3BF 52 3BF H13 H13 H 0 1 N N N -4.894 -0.361 -3.454 2.018 0.464 -0.118 H13 3BF 53 3BF H14 H14 H 0 1 N N N -5.320 -2.655 -4.272 0.077 1.394 -0.406 H14 3BF 54 3BF H20 H20 H 0 1 N N N -3.176 -7.720 -7.859 -5.856 3.872 -0.002 H20 3BF 55 3BF H212 H212 H 0 0 N N N -2.487 -5.688 -9.149 -5.336 5.855 1.393 H212 3BF 56 3BF H211 H211 H 0 0 N N N -3.092 -6.985 -10.235 -4.763 4.359 2.170 H211 3BF 57 3BF H213 H213 H 0 0 N N N -4.138 -5.576 -9.848 -3.607 5.433 1.347 H213 3BF 58 3BF H283 H283 H 0 0 N N N -5.587 -8.377 -7.741 -4.799 4.674 -2.097 H283 3BF 59 3BF H281 H281 H 0 0 N N N -5.974 -7.169 -9.013 -5.357 6.039 -1.099 H281 3BF 60 3BF H282 H282 H 0 0 N N N -4.929 -8.578 -9.400 -3.628 5.617 -1.145 H282 3BF 61 3BF H22 H22 H 0 1 N N N -4.498 -6.893 -3.272 -5.067 -0.608 0.176 H22 3BF 62 3BF H232 H232 H 0 0 N N N -4.316 -9.140 -2.369 -7.653 -0.018 1.147 H232 3BF 63 3BF H231 H231 H 0 0 N N N -3.845 -9.716 -4.003 -7.738 -0.161 -0.625 H231 3BF 64 3BF H242 H242 H 0 0 N N N -1.972 -9.686 -2.236 -6.716 -2.416 -0.493 H242 3BF 65 3BF H241 H241 H 0 0 N N N -2.077 -7.893 -2.283 -6.631 -2.274 1.280 H241 3BF 66 3BF H251 H251 H 0 0 N N N -0.213 -8.667 -3.659 -9.097 -2.043 1.380 H251 3BF 67 3BF H252 H252 H 0 0 N N N -1.482 -7.919 -4.688 -9.183 -2.186 -0.392 H252 3BF 68 3BF H291 H291 H 0 0 N N N -0.462 -8.855 -6.596 -10.006 -5.501 0.930 H291 3BF 69 3BF H293 H293 H 0 0 N N N 0.788 -9.712 -5.633 -10.392 -3.975 1.761 H293 3BF 70 3BF H292 H292 H 0 0 N N N -0.270 -10.634 -6.754 -10.632 -4.116 0.003 H292 3BF 71 3BF H273 H273 H 0 0 N N N -1.629 -11.388 -3.412 -7.088 -4.187 -0.789 H273 3BF 72 3BF H272 H272 H 0 0 N N N -0.944 -12.098 -4.914 -8.109 -5.623 -0.534 H272 3BF 73 3BF H271 H271 H 0 0 N N N 0.114 -11.176 -3.793 -8.736 -4.238 -1.461 H271 3BF 74 3BF H26 H26 H 0 1 N N N -2.117 -10.085 -5.367 -8.049 -4.220 1.393 H26 3BF 75 # # 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 3BF C21 C20 SING N N 1 3BF C28 C20 SING N N 2 3BF C20 C17 SING N N 3 3BF C11 N11 SING N N 4 3BF S16 C17 SING Y N 5 3BF S16 C15 SING Y N 6 3BF O12 C14 DOUB N N 7 3BF C17 C18 DOUB Y N 8 3BF N11 C10 SING Y N 9 3BF N11 C12 SING Y N 10 3BF C29 N26 SING N N 11 3BF C14 C12 SING N N 12 3BF C14 N14 SING N N 13 3BF O22 C22 DOUB N N 14 3BF C18 C22 SING N N 15 3BF C18 N19 SING Y N 16 3BF C15 N14 SING N N 17 3BF C15 N19 DOUB Y N 18 3BF C10 C9 DOUB Y N 19 3BF C12 C13 DOUB Y N 20 3BF C22 N22 SING N N 21 3BF N26 C27 SING N N 22 3BF N26 C25 SING N N 23 3BF C9 C13 SING Y N 24 3BF C9 N8 SING N N 25 3BF C25 C24 SING N N 26 3BF O7 C7 DOUB N N 27 3BF N22 C23 SING N N 28 3BF N8 C7 SING N N 29 3BF C7 C6 SING N N 30 3BF C23 C24 SING N N 31 3BF C5 N5 SING N N 32 3BF C6 N5 SING Y N 33 3BF C6 N6 DOUB Y N 34 3BF N5 C4 SING Y N 35 3BF N6 C3 SING Y N 36 3BF C4 C3 DOUB Y N 37 3BF C3 N2 SING N N 38 3BF N2 "C1'" SING N N 39 3BF "O1'" "C1'" DOUB N N 40 3BF "C1'" C1 SING N N 41 3BF N2 H2 SING N N 42 3BF C4 H4 SING N N 43 3BF N8 H8 SING N N 44 3BF C10 H10 SING N N 45 3BF C11 H111 SING N N 46 3BF C11 H112 SING N N 47 3BF C11 H113 SING N N 48 3BF C1 H102 SING N N 49 3BF C1 H101 SING N N 50 3BF C1 H103 SING N N 51 3BF C5 H53 SING N N 52 3BF C5 H51 SING N N 53 3BF C5 H52 SING N N 54 3BF C13 H13 SING N N 55 3BF N14 H14 SING N N 56 3BF C20 H20 SING N N 57 3BF C21 H212 SING N N 58 3BF C21 H211 SING N N 59 3BF C21 H213 SING N N 60 3BF C28 H283 SING N N 61 3BF C28 H281 SING N N 62 3BF C28 H282 SING N N 63 3BF N22 H22 SING N N 64 3BF C23 H232 SING N N 65 3BF C23 H231 SING N N 66 3BF C24 H242 SING N N 67 3BF C24 H241 SING N N 68 3BF C25 H251 SING N N 69 3BF C25 H252 SING N N 70 3BF C29 H291 SING N N 71 3BF C29 H293 SING N N 72 3BF C29 H292 SING N N 73 3BF C27 H273 SING N N 74 3BF C27 H272 SING N N 75 3BF C27 H271 SING N N 76 3BF N26 H26 SING N N 77 # # 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 3BF SMILES ACDLabs 12.01 "O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c3cc(NC(=O)c2nc(NC(=O)C)cn2C)cn3C" 3BF InChI InChI 1.03 "InChI=1S/C25H35N9O4S/c1-14(2)20-19(23(37)26-9-8-10-32(4)5)30-25(39-20)31-22(36)17-11-16(12-33(17)6)28-24(38)21-29-18(13-34(21)7)27-15(3)35/h11-14H,8-10H2,1-7H3,(H,26,37)(H,27,35)(H,28,38)(H,30,31,36)/p+1" 3BF InChIKey InChI 1.03 OCJFUMIUSIDSBG-UHFFFAOYSA-O 3BF SMILES_CANONICAL CACTVS 3.385 "CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C" 3BF SMILES CACTVS 3.385 "CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C" 3BF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C" 3BF SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](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 3BF "SYSTEMATIC NAME" ACDLabs 12.01 "3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium" 3BF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[[2-[[4-[(4-acetamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-5-propan-2-yl-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-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 3BF "Create component" 2014-07-17 RCSB 3BF "Initial release" 2014-07-30 RCSB 3BF "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3BF _pdbx_chem_comp_synonyms.name "3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##