data_9CM # _chem_comp.id 9CM _chem_comp.name "(2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-19 _chem_comp.pdbx_modified_date 2017-06-02 _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 277.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CM _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 5VFD _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 9CM C1 C1 C 0 1 N N N -37.073 1.385 15.092 -1.155 1.677 0.126 C1 9CM 1 9CM C2 C2 C 0 1 N N N -35.903 0.781 15.294 -2.248 1.245 0.694 C2 9CM 2 9CM C3 C3 C 0 1 N N S -34.622 1.535 15.054 -2.560 -0.263 0.683 C3 9CM 3 9CM C4 C4 C 0 1 N N N -36.017 3.067 13.840 -0.937 -0.302 -1.296 C4 9CM 4 9CM C5 C5 C 0 1 N N R -37.271 2.821 14.661 -0.126 0.893 -0.658 C5 9CM 5 9CM C6 C6 C 0 1 N N N -35.383 3.850 15.765 -0.135 -0.981 0.670 C6 9CM 6 9CM C7 C7 C 0 1 N N N -33.723 0.861 13.986 -3.739 -0.584 -0.200 C7 9CM 7 9CM O5 O1 O 0 1 N N N -33.513 1.382 12.889 -3.603 -1.333 -1.145 O5 9CM 8 9CM N2 N1 N 0 1 N N N -33.223 -0.317 14.334 -4.944 -0.039 0.060 N2 9CM 9 9CM N N2 N 0 1 N N R -35.010 2.889 14.871 -1.299 -0.707 0.091 N 9CM 10 9CM O O2 O 0 1 N N N -34.675 4.351 16.616 0.155 -1.949 1.346 O 9CM 11 9CM N1 N3 N 0 1 N N N -36.799 3.744 15.757 0.664 0.080 0.326 N1 9CM 12 9CM O1 O3 O 0 1 N N N -37.513 4.423 16.790 1.967 0.353 0.808 O1 9CM 13 9CM S S1 S 0 1 N N N -38.559 5.602 16.303 3.081 -0.159 -0.095 S 9CM 14 9CM O3 O4 O 0 1 N N N -39.332 5.247 15.178 2.659 -1.429 -0.571 O3 9CM 15 9CM O4 O5 O 0 1 N N N -39.523 5.581 17.513 3.135 0.759 -1.308 O4 9CM 16 9CM O2 O6 O 0 1 N N N -37.797 6.776 16.416 4.296 0.042 0.614 O2 9CM 17 9CM C C8 C 0 1 N N N -38.398 0.712 15.316 -0.887 3.154 0.265 C 9CM 18 9CM H1 H1 H 0 1 N N N -35.873 -0.245 15.629 -2.926 1.938 1.169 H1 9CM 19 9CM H2 H2 H 0 1 N N N -34.055 1.484 15.995 -2.696 -0.657 1.690 H2 9CM 20 9CM H3 H3 H 0 1 N N N -35.908 2.331 13.029 -1.788 0.021 -1.895 H3 9CM 21 9CM H4 H4 H 0 1 N N N -35.996 4.083 13.419 -0.308 -1.029 -1.810 H4 9CM 22 9CM H5 H5 H 0 1 N N N -38.230 3.067 14.183 0.460 1.488 -1.360 H5 9CM 23 9CM H6 H6 H 0 1 N N N -32.646 -0.824 13.694 -5.052 0.560 0.815 H6 9CM 24 9CM H7 H7 H 0 1 N N N -33.423 -0.698 15.237 -5.702 -0.246 -0.509 H7 9CM 25 9CM H8 H8 H 0 1 N N N -38.233 -0.330 15.628 -1.731 3.631 0.762 H8 9CM 26 9CM H9 H9 H 0 1 N N N -38.952 1.246 16.101 0.016 3.305 0.856 H9 9CM 27 9CM H10 H10 H 0 1 N N N -38.979 0.727 14.382 -0.752 3.593 -0.723 H10 9CM 28 9CM H11 H11 H 0 1 N N N -40.394 5.338 17.221 3.816 0.520 -1.951 H11 9CM 29 # 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 9CM O5 C7 DOUB N N 1 9CM C4 C5 SING N N 2 9CM C4 N SING N N 3 9CM C7 N2 SING N N 4 9CM C7 C3 SING N N 5 9CM C5 C1 SING N N 6 9CM C5 N1 SING N N 7 9CM N C3 SING N N 8 9CM N C6 SING N N 9 9CM C3 C2 SING N N 10 9CM C1 C2 DOUB N N 11 9CM C1 C SING N N 12 9CM O3 S DOUB N N 13 9CM N1 C6 SING N N 14 9CM N1 O1 SING N N 15 9CM C6 O DOUB N N 16 9CM S O2 DOUB N N 17 9CM S O1 SING N N 18 9CM S O4 SING N N 19 9CM C2 H1 SING N N 20 9CM C3 H2 SING N N 21 9CM C4 H3 SING N N 22 9CM C4 H4 SING N N 23 9CM C5 H5 SING N N 24 9CM N2 H6 SING N N 25 9CM N2 H7 SING N N 26 9CM C H8 SING N N 27 9CM C H9 SING N N 28 9CM C H10 SING N N 29 9CM O4 H11 SING N N 30 # 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 9CM SMILES ACDLabs 12.01 "C1(=CC(C(N)=O)N2CC1N(C2=O)OS(=O)(O)=O)C" 9CM InChI InChI 1.03 "InChI=1S/C8H11N3O6S/c1-4-2-5(7(9)12)10-3-6(4)11(8(10)13)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6-/m0/s1" 9CM InChIKey InChI 1.03 WHFPRPRSXFJXMN-WDSKDSINSA-N 9CM SMILES_CANONICAL CACTVS 3.385 "CC1=C[C@H]([N@]2C[C@@H]1N(O[S](O)(=O)=O)C2=O)C(N)=O" 9CM SMILES CACTVS 3.385 "CC1=C[CH]([N]2C[CH]1N(O[S](O)(=O)=O)C2=O)C(N)=O" 9CM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N" 9CM SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)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 9CM "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide" 9CM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},5~{R})-2-aminocarbonyl-4-methyl-7-oxidanylidene-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9CM "Create component" 2017-04-19 RCSB 9CM "Initial release" 2017-06-07 RCSB #