data_BMG # _chem_comp.id BMG _chem_comp.name ;(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-meth yl-4,5-dihydro-1H-pyrrole-2-carboxylate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-05 _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 352.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BMG _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 2ZC3 _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 BMG C1 C1 C 0 1 N N R 35.630 61.940 -31.258 -0.709 -0.834 0.368 C1 BMG 1 BMG C3 C3 C 0 1 N N N 34.738 60.690 -29.459 -1.293 1.406 0.119 C3 BMG 2 BMG C5 C5 C 0 1 N N S 36.787 61.117 -30.564 -2.183 -0.659 0.777 C5 BMG 3 BMG C6 C6 C 0 1 N N S 37.449 59.967 -31.362 -3.089 -1.498 -0.126 C6 BMG 4 BMG C7 C7 C 0 1 N N N 37.572 58.724 -30.531 -3.051 -0.947 -1.528 C7 BMG 5 BMG C8 C8 C 0 1 N N R 38.856 60.303 -31.866 -4.524 -1.448 0.403 C8 BMG 6 BMG C11 C11 C 0 1 N N N 33.927 60.012 -28.318 -1.215 2.785 -0.165 C11 BMG 7 BMG C17 C17 C 0 1 N N R 32.198 63.050 -30.238 2.311 0.657 0.909 C17 BMG 8 BMG C18 C18 C 0 1 N N N 31.020 63.667 -31.047 2.549 -0.857 1.094 C18 BMG 9 BMG C20 C20 C 0 1 Y N N 29.042 64.883 -29.753 4.605 -2.086 -0.041 C20 BMG 10 BMG C22 C22 C 0 1 Y N N 29.559 63.991 -27.868 5.682 -0.236 -0.327 C22 BMG 11 BMG C9 C9 C 0 1 N N N 39.328 59.316 -32.938 -4.562 -2.008 1.826 C9 BMG 12 BMG O14 O14 O 0 1 N N N 37.052 57.665 -30.801 -2.788 -1.673 -2.456 O14 BMG 13 BMG O15 O15 O 0 1 N N N 38.767 61.634 -32.423 -4.981 -0.094 0.411 O15 BMG 14 BMG C10 C10 C 0 1 N N N 35.496 61.804 -32.787 -0.594 -1.793 -0.818 C10 BMG 15 BMG N4 N4 N 0 1 N N N 36.113 60.610 -29.360 -2.455 0.772 0.587 N4 BMG 16 BMG O13 O13 O -1 1 N N N 34.412 60.157 -27.174 -0.108 3.293 -0.707 O13 BMG 17 BMG O12 O12 O 0 1 N N N 32.894 59.414 -28.660 -2.249 3.581 0.109 O12 BMG 18 BMG C2 C2 C 0 1 N N N 34.385 61.359 -30.554 -0.258 0.553 -0.029 C2 BMG 19 BMG S16 S16 S 0 1 N N N 32.766 61.581 -31.153 1.355 0.984 -0.593 S16 BMG 20 BMG C24 C24 C 0 1 N N N 31.623 62.638 -28.861 3.749 1.204 0.775 C24 BMG 21 BMG N23 N23 N 0 1 Y N N 30.424 63.543 -28.753 4.538 0.078 0.258 N23 BMG 22 BMG N19 N19 N 1 1 Y N N 30.099 64.109 -29.963 3.839 -1.123 0.444 N19 BMG 23 BMG N21 N21 N 0 1 Y N N 28.687 64.828 -28.464 5.715 -1.543 -0.505 N21 BMG 24 BMG H1 H1 H 0 1 N N N 35.807 63.020 -31.151 -0.122 -1.198 1.211 H1 BMG 25 BMG H5 H5 H 0 1 N N N 37.661 61.766 -30.409 -2.323 -0.938 1.821 H5 BMG 26 BMG H6 H6 H 0 1 N N N 36.782 59.812 -32.223 -2.740 -2.531 -0.133 H6 BMG 27 BMG H7 H7 H 0 1 N N N 38.165 58.778 -29.630 -3.259 0.099 -1.703 H7 BMG 28 BMG H8 H8 H 0 1 N N N 39.585 60.241 -31.045 -5.169 -2.046 -0.240 H8 BMG 29 BMG H17 H17 H 0 1 N N N 33.039 63.746 -30.101 1.815 1.081 1.782 H17 BMG 30 BMG H18 H18 H 0 1 N N N 31.347 64.506 -31.679 2.600 -1.106 2.154 H18 BMG 31 BMG H18A H18A H 0 0 N N N 30.559 62.966 -31.759 1.756 -1.427 0.609 H18A BMG 32 BMG H20 H20 H 0 1 N N N 28.543 65.470 -30.510 4.363 -3.138 -0.055 H20 BMG 33 BMG H22 H22 H 0 1 N N N 29.549 63.727 -26.821 6.457 0.460 -0.612 H22 BMG 34 BMG H9 H9 H 0 1 N N N 39.441 59.842 -33.897 -5.584 -1.973 2.203 H9 BMG 35 BMG H9A H9A H 0 1 N N N 40.295 58.886 -32.640 -4.213 -3.041 1.820 H9A BMG 36 BMG H9B H9B H 0 1 N N N 38.586 58.511 -33.047 -3.917 -1.411 2.470 H9B BMG 37 BMG HO15 HO15 H 0 0 N N N 38.747 62.272 -31.719 -5.886 0.013 0.736 HO15 BMG 38 BMG H10 H10 H 0 1 N N N 35.464 62.804 -33.243 -1.018 -1.325 -1.706 H10 BMG 39 BMG H10A H10A H 0 0 N N N 36.359 61.248 -33.183 0.456 -2.026 -0.997 H10A BMG 40 BMG H10B H10B H 0 0 N N N 34.569 61.262 -33.027 -1.137 -2.712 -0.597 H10B BMG 41 BMG HN4 HN4 H 0 1 N N N 36.368 59.652 -29.232 -3.303 1.209 0.759 HN4 BMG 42 BMG H24 H24 H 0 1 N N N 31.345 61.574 -28.828 3.773 2.037 0.072 H24 BMG 43 BMG H24A H24A H 0 0 N N N 32.337 62.744 -28.031 4.127 1.517 1.747 H24A BMG 44 # # 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 BMG C9 C8 SING N N 1 BMG C10 C1 SING N N 2 BMG O15 C8 SING N N 3 BMG C8 C6 SING N N 4 BMG C6 C5 SING N N 5 BMG C6 C7 SING N N 6 BMG C1 C5 SING N N 7 BMG C1 C2 SING N N 8 BMG S16 C2 SING N N 9 BMG S16 C17 SING N N 10 BMG C18 C17 SING N N 11 BMG C18 N19 SING N N 12 BMG O14 C7 DOUB N N 13 BMG C5 N4 SING N N 14 BMG C2 C3 DOUB N N 15 BMG C17 C24 SING N N 16 BMG N19 C20 DOUB Y N 17 BMG N19 N23 SING Y N 18 BMG C20 N21 SING Y N 19 BMG C3 N4 SING N N 20 BMG C3 C11 SING N N 21 BMG C24 N23 SING N N 22 BMG N23 C22 SING Y N 23 BMG O12 C11 DOUB N N 24 BMG N21 C22 DOUB Y N 25 BMG C11 O13 SING N N 26 BMG C1 H1 SING N N 27 BMG C5 H5 SING N N 28 BMG C6 H6 SING N N 29 BMG C7 H7 SING N N 30 BMG C8 H8 SING N N 31 BMG C17 H17 SING N N 32 BMG C18 H18 SING N N 33 BMG C18 H18A SING N N 34 BMG C20 H20 SING N N 35 BMG C22 H22 SING N N 36 BMG C9 H9 SING N N 37 BMG C9 H9A SING N N 38 BMG C9 H9B SING N N 39 BMG O15 HO15 SING N N 40 BMG C10 H10 SING N N 41 BMG C10 H10A SING N N 42 BMG C10 H10B SING N N 43 BMG N4 HN4 SING N N 44 BMG C24 H24 SING N N 45 BMG C24 H24A SING N N 46 # # 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 BMG SMILES ACDLabs 10.04 "O=CC(C(O)C)C3NC(C([O-])=O)=C(SC2C[n+]1cncn1C2)C3C" BMG SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C([O-])=O" BMG SMILES CACTVS 3.341 "C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C([O-])=O" BMG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3cnc[n+]3C2)C(=O)[O-])[C@H](C=O)[C@@H](C)O" BMG SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(=O)[O-])C(C=O)C(C)O" BMG InChI InChI 1.03 "InChI=1S/C15H20N4O4S/c1-8-12(11(5-20)9(2)21)17-13(15(22)23)14(8)24-10-3-18-6-16-7-19(18)4-10/h5-12,17,21H,3-4H2,1-2H3/t8-,9-,11-,12-/m1/s1" BMG InChIKey InChI 1.03 FXUMZXFCLFWWAR-CNVPUSNMSA-N # # 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 BMG "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate" BMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R,5S)-3-[[(6R)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-8-ium-6-yl]sulfanyl]-5-[(2S,3R)-3-hydroxy-1-oxo-butan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BMG "Create component" 2007-11-05 PDBJ BMG "Modify aromatic_flag" 2011-06-04 RCSB BMG "Modify descriptor" 2011-06-04 RCSB BMG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BMG _pdbx_chem_comp_synonyms.name "(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##