data_M7C # _chem_comp.id M7C _chem_comp.name "N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-15 _chem_comp.pdbx_modified_date 2014-08-01 _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 368.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7C _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 4CTO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 M7C C15 C15 C 0 1 Y N N 36.315 25.607 33.196 -5.443 0.096 -1.252 C15 M7C 1 M7C C14 C14 C 0 1 Y N N 36.851 26.189 34.347 -6.811 0.142 -1.078 C14 M7C 2 M7C C13 C13 C 0 1 Y N N 38.213 26.470 34.398 -7.349 0.175 0.196 C13 M7C 3 M7C C12 C12 C 0 1 Y N N 39.017 26.166 33.305 -6.520 0.161 1.304 C12 M7C 4 M7C C11 C11 C 0 1 Y N N 38.472 25.576 32.162 -5.150 0.114 1.143 C11 M7C 5 M7C C10 C10 C 0 1 Y N N 37.109 25.312 32.084 -4.602 0.081 -0.139 C10 M7C 6 M7C C9 C9 C 0 1 N N N 36.560 24.690 30.943 -3.132 0.031 -0.318 C9 M7C 7 M7C O8 O8 O 0 1 N N N 37.275 24.004 30.225 -2.656 0.002 -1.439 O8 M7C 8 M7C N2 N2 N 0 1 N N N 35.230 24.834 30.743 -2.327 0.016 0.753 N2 M7C 9 M7C C8 C8 C 0 1 N N N 34.641 24.204 29.729 -1.014 -0.029 0.593 C8 M7C 10 M7C S1 S1 S 0 1 N N N 35.376 23.176 28.590 -0.186 -0.073 -0.916 S1 M7C 11 M7C N1 N1 N 0 1 N N N 33.327 24.315 29.522 -0.092 -0.042 1.592 N1 M7C 12 M7C C7 C7 C 0 1 N N N 32.868 23.642 28.462 1.202 -0.088 1.309 C7 M7C 13 M7C O7 O7 O 0 1 N N N 31.667 23.699 28.206 2.073 -0.102 2.152 O7 M7C 14 M7C C1 C1 C 0 1 N N R 33.799 22.829 27.758 1.475 -0.120 -0.173 C1 M7C 15 M7C O5 O5 O 0 1 N N N 33.519 21.416 27.988 2.223 1.021 -0.574 O5 M7C 16 M7C C5 C5 C 0 1 N N R 32.328 20.890 27.338 3.537 1.089 -0.015 C5 M7C 17 M7C C6 C6 C 0 1 N N N 32.102 19.429 27.708 4.241 2.351 -0.518 C6 M7C 18 M7C O6 O6 O 0 1 N N N 33.163 18.664 27.132 3.560 3.506 -0.023 O6 M7C 19 M7C C4 C4 C 0 1 N N S 32.442 21.087 25.818 4.335 -0.145 -0.443 C4 M7C 20 M7C O4 O4 O 0 1 N N N 31.241 20.661 25.165 5.635 -0.103 0.150 O4 M7C 21 M7C C3 C3 C 0 1 N N S 32.648 22.562 25.488 3.601 -1.407 0.023 C3 M7C 22 M7C O3 O3 O 0 1 N N N 32.892 22.671 24.090 4.309 -2.565 -0.425 O3 M7C 23 M7C C2 C2 C 0 1 N N R 33.856 23.150 26.256 2.188 -1.408 -0.570 C2 M7C 24 M7C O2 O2 O 0 1 N N N 33.940 24.585 26.060 1.460 -2.530 -0.066 O2 M7C 25 M7C H15 H15 H 0 1 N N N 35.260 25.379 33.164 -5.024 0.067 -2.247 H15 M7C 26 M7C H14 H14 H 0 1 N N N 36.215 26.419 35.189 -7.463 0.154 -1.939 H14 M7C 27 M7C H13 H13 H 0 1 N N N 38.643 26.921 35.280 -8.420 0.212 0.326 H13 M7C 28 M7C H12 H12 H 0 1 N N N 40.073 26.388 33.340 -6.946 0.187 2.296 H12 M7C 29 M7C H11 H11 H 0 1 N N N 39.115 25.323 31.332 -4.504 0.103 2.009 H11 M7C 30 M7C H1 H1 H 0 1 N N N 32.732 24.859 30.114 -0.383 -0.017 2.517 H1 M7C 31 M7C H2 H2 H 0 1 N N N 34.766 22.684 25.850 2.249 -1.471 -1.656 H2 M7C 32 M7C H5 H5 H 0 1 N N N 31.455 21.463 27.684 3.469 1.120 1.072 H5 M7C 33 M7C H61C H61C H 0 0 N N N 32.109 19.314 28.802 5.272 2.358 -0.164 H61C M7C 34 M7C H62C H62C H 0 0 N N N 31.135 19.087 27.310 4.231 2.363 -1.608 H62C M7C 35 M7C H4 H4 H 0 1 N N N 33.304 20.512 25.448 4.431 -0.159 -1.529 H4 M7C 36 M7C H6 H6 H 0 1 N N N 33.046 17.746 27.348 3.952 4.344 -0.303 H6 M7C 37 M7C HA HA H 0 1 N N N 31.327 20.789 24.228 6.155 0.674 -0.099 HA M7C 38 M7C H3 H3 H 0 1 N N N 31.744 23.123 25.767 3.542 -1.413 1.111 H3 M7C 39 M7C HB HB H 0 1 N N N 33.024 23.584 23.861 5.215 -2.624 -0.094 HB M7C 40 M7C HC HC H 0 1 N N N 33.975 24.777 25.130 1.858 -3.385 -0.282 HC M7C 41 # 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 M7C C15 C14 SING Y N 1 M7C C15 C10 DOUB Y N 2 M7C C14 C13 DOUB Y N 3 M7C C13 C12 SING Y N 4 M7C C12 C11 DOUB Y N 5 M7C C11 C10 SING Y N 6 M7C C10 C9 SING N N 7 M7C C9 O8 DOUB N N 8 M7C C9 N2 SING N N 9 M7C N2 C8 DOUB N N 10 M7C C8 S1 SING N N 11 M7C C8 N1 SING N N 12 M7C S1 C1 SING N N 13 M7C N1 C7 SING N N 14 M7C C7 O7 DOUB N N 15 M7C C7 C1 SING N N 16 M7C C1 O5 SING N N 17 M7C C1 C2 SING N N 18 M7C O5 C5 SING N N 19 M7C C5 C6 SING N N 20 M7C C5 C4 SING N N 21 M7C C6 O6 SING N N 22 M7C C4 O4 SING N N 23 M7C C4 C3 SING N N 24 M7C C3 O3 SING N N 25 M7C C3 C2 SING N N 26 M7C C2 O2 SING N N 27 M7C C15 H15 SING N N 28 M7C C14 H14 SING N N 29 M7C C13 H13 SING N N 30 M7C C12 H12 SING N N 31 M7C C11 H11 SING N N 32 M7C N1 H1 SING N N 33 M7C C2 H2 SING N N 34 M7C C5 H5 SING N N 35 M7C C6 H61C SING N N 36 M7C C6 H62C SING N N 37 M7C C4 H4 SING N N 38 M7C O6 H6 SING N N 39 M7C O4 HA SING N N 40 M7C C3 H3 SING N N 41 M7C O3 HB SING N N 42 M7C O2 HC SING N N 43 # 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 M7C SMILES ACDLabs 12.01 "O=C3NC(=N/C(=O)c1ccccc1)/SC32OC(C(O)C(O)C2O)CO" M7C InChI InChI 1.03 "InChI=1S/C15H16N2O7S/c18-6-8-9(19)10(20)11(21)15(24-8)13(23)17-14(25-15)16-12(22)7-4-2-1-3-5-7/h1-5,8-11,18-21H,6H2,(H,16,17,22,23)/t8-,9-,10+,11-,15-/m1/s1" M7C InChIKey InChI 1.03 FROKMWINLHSJAI-XKJBLICVSA-N M7C SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O" M7C SMILES CACTVS 3.385 "OC[CH]1O[C]2(SC(NC2=O)=NC(=O)c3ccccc3)[CH](O)[CH](O)[CH]1O" M7C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)/N=C\2/NC(=O)[C@]3(S2)[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" M7C SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)N=C2NC(=O)C3(S2)C(C(C(C(O3)CO)O)O)O" # 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 M7C "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide" M7C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(NZ)-N-[(6R,7R,8S,9S,10R)-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-4-oxidanylidene-6-oxa-1-thia-3-azaspiro[4.5]decan-2-ylidene]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M7C "Create component" 2014-03-15 EBI M7C "Initial release" 2014-08-06 RCSB #