data_6B7 # _chem_comp.id 6B7 _chem_comp.name "(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-01 _chem_comp.pdbx_modified_date 2016-09-30 _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 345.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6B7 _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 5DZJ _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 6B7 C10 C1 C 0 1 N N N -3.125 8.505 131.869 1.619 2.171 1.183 C10 6B7 1 6B7 CD C2 C 0 1 N N N -2.169 6.194 132.002 2.819 0.072 0.559 CD 6B7 2 6B7 C12 C3 C 0 1 N N S -1.080 6.973 132.806 4.056 0.715 -0.014 C12 6B7 3 6B7 N N1 N 0 1 N N N -1.670 5.664 130.708 2.406 -1.092 0.251 N 6B7 4 6B7 C13 C4 C 0 1 N N N 0.313 6.768 132.228 3.664 1.922 -0.827 C13 6B7 5 6B7 C14 C5 C 0 1 N N R -1.100 7.023 134.362 4.784 -0.289 -0.910 C14 6B7 6 6B7 C15 C6 C 0 1 N N N -1.432 5.748 135.142 5.182 -1.514 -0.085 C15 6B7 7 6B7 S1 S1 S 0 1 N N N -4.508 8.154 129.274 -0.592 0.596 0.381 S1 6B7 8 6B7 C1 C7 C 0 1 N N N -6.683 8.304 127.648 -3.284 0.378 0.080 C1 6B7 9 6B7 O1 O1 O 0 1 N N N -6.731 9.462 128.033 -3.077 1.268 -0.710 O1 6B7 10 6B7 O2 O2 O 0 1 N N N -7.562 7.718 126.767 -4.533 -0.075 0.269 O2 6B7 11 6B7 C2 C8 C 0 1 N N N -7.443 6.297 126.564 -5.586 0.551 -0.511 C2 6B7 12 6B7 O O3 O 0 1 N N N -1.968 6.511 127.498 0.246 -1.833 -1.166 O 6B7 13 6B7 C3 C9 C 0 1 N N N -6.841 6.026 125.192 -6.929 -0.093 -0.163 C3 6B7 14 6B7 OXT O4 O 0 1 N N N -0.669 7.737 128.922 -0.746 -2.929 0.477 OXT 6B7 15 6B7 C4 C10 C 0 1 N N N -6.305 7.283 124.512 -8.039 0.566 -0.985 C4 6B7 16 6B7 O5 O5 O 0 1 N N N 0.753 7.489 131.347 4.081 3.014 -0.525 O5 6B7 17 6B7 C5 C11 C 0 1 N N N -5.610 7.325 128.073 -2.139 -0.223 0.855 C5 6B7 18 6B7 O6 O6 O 0 1 N N N 0.225 7.437 134.691 3.920 -0.691 -1.975 O6 6B7 19 6B7 CB C12 C 0 1 N N R -3.712 6.777 130.216 0.620 -0.130 1.519 CB 6B7 20 6B7 CA C13 C 0 1 N N R -2.331 6.344 129.810 1.179 -1.461 0.965 CA 6B7 21 6B7 C C14 C 0 1 N N N -1.583 6.913 128.631 0.192 -2.088 0.014 C 6B7 22 6B7 CG C15 C 0 1 N N R -3.422 7.015 131.682 1.912 0.723 1.579 CG 6B7 23 6B7 H1 H1 H 0 1 N N N -2.910 8.706 132.929 0.885 2.594 1.868 H1 6B7 24 6B7 H2 H2 H 0 1 N N N -2.253 8.784 131.259 2.539 2.755 1.231 H2 6B7 25 6B7 H3 H3 H 0 1 N N N -3.998 9.095 131.553 1.225 2.197 0.167 H3 6B7 26 6B7 H5 H5 H 0 1 N N N -1.297 8.017 132.537 4.715 1.022 0.798 H5 6B7 27 6B7 H8 H8 H 0 1 N N N 0.927 5.965 132.607 3.009 1.810 -1.678 H8 6B7 28 6B7 H9 H9 H 0 1 N N N -1.814 7.804 134.664 5.679 0.177 -1.324 H9 6B7 29 6B7 H10 H10 H 0 1 N N N -1.402 5.959 136.221 4.288 -1.979 0.329 H10 6B7 30 6B7 H11 H11 H 0 1 N N N -2.438 5.400 134.864 5.701 -2.229 -0.724 H11 6B7 31 6B7 H12 H12 H 0 1 N N N -0.695 4.968 134.901 5.841 -1.207 0.727 H12 6B7 32 6B7 H13 H13 H 0 1 N N N -8.439 5.834 126.625 -5.623 1.616 -0.282 H13 6B7 33 6B7 H14 H14 H 0 1 N N N -6.792 5.869 127.341 -5.381 0.414 -1.573 H14 6B7 34 6B7 H15 H15 H 0 1 N N N -7.618 5.585 124.550 -6.892 -1.158 -0.392 H15 6B7 35 6B7 H16 H16 H 0 1 N N N -6.013 5.311 125.308 -7.134 0.043 0.899 H16 6B7 36 6B7 H17 H17 H 0 1 N N N -0.262 8.054 128.124 -1.356 -3.306 -0.171 H17 6B7 37 6B7 H18 H18 H 0 1 N N N -5.886 7.019 123.530 -8.996 0.108 -0.737 H18 6B7 38 6B7 H19 H19 H 0 1 N N N -7.124 8.005 124.379 -8.076 1.631 -0.756 H19 6B7 39 6B7 H20 H20 H 0 1 N N N -5.519 7.731 125.137 -7.835 0.430 -2.047 H20 6B7 40 6B7 H21 H21 H 0 1 N N N -6.075 6.446 128.542 -2.069 -1.288 0.631 H21 6B7 41 6B7 H22 H22 H 0 1 N N N -5.029 7.007 127.195 -2.311 -0.087 1.922 H22 6B7 42 6B7 H23 H23 H 0 1 N N N 0.313 7.498 135.635 4.317 -1.329 -2.584 H23 6B7 43 6B7 H24 H24 H 0 1 N N N -4.399 5.923 130.122 0.191 -0.265 2.512 H24 6B7 44 6B7 H25 H25 H 0 1 N N N -2.682 5.457 129.262 1.405 -2.146 1.783 H25 6B7 45 6B7 H26 H26 H 0 1 N N N -4.268 6.701 132.311 2.352 0.682 2.576 H26 6B7 46 # 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 6B7 C4 C3 SING N N 1 6B7 C3 C2 SING N N 2 6B7 C2 O2 SING N N 3 6B7 O2 C1 SING N N 4 6B7 O C DOUB N N 5 6B7 C1 O1 DOUB N N 6 6B7 C1 C5 SING N N 7 6B7 C5 S1 SING N N 8 6B7 C OXT SING N N 9 6B7 C CA SING N N 10 6B7 S1 CB SING N N 11 6B7 CA CB SING N N 12 6B7 CA N SING N N 13 6B7 CB CG SING N N 14 6B7 N CD DOUB N N 15 6B7 O5 C13 DOUB N N 16 6B7 CG C10 SING N N 17 6B7 CG CD SING N N 18 6B7 CD C12 SING N N 19 6B7 C13 C12 SING N N 20 6B7 C12 C14 SING N N 21 6B7 C14 O6 SING N N 22 6B7 C14 C15 SING N N 23 6B7 C10 H1 SING N N 24 6B7 C10 H2 SING N N 25 6B7 C10 H3 SING N N 26 6B7 C12 H5 SING N N 27 6B7 C13 H8 SING N N 28 6B7 C14 H9 SING N N 29 6B7 C15 H10 SING N N 30 6B7 C15 H11 SING N N 31 6B7 C15 H12 SING N N 32 6B7 C2 H13 SING N N 33 6B7 C2 H14 SING N N 34 6B7 C3 H15 SING N N 35 6B7 C3 H16 SING N N 36 6B7 OXT H17 SING N N 37 6B7 C4 H18 SING N N 38 6B7 C4 H19 SING N N 39 6B7 C4 H20 SING N N 40 6B7 C5 H21 SING N N 41 6B7 C5 H22 SING N N 42 6B7 O6 H23 SING N N 43 6B7 CB H24 SING N N 44 6B7 CA H25 SING N N 45 6B7 CG H26 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 6B7 InChI InChI 1.03 "InChI=1S/C15H23NO6S/c1-4-5-22-11(19)7-23-14-8(2)12(10(6-17)9(3)18)16-13(14)15(20)21/h6,8-10,13-14,18H,4-5,7H2,1-3H3,(H,20,21)/t8-,9-,10-,13+,14-/m1/s1" 6B7 InChIKey InChI 1.03 ZOZKWSICEOZYLE-FDACTJFASA-N 6B7 SMILES_CANONICAL CACTVS 3.385 "CCCOC(=O)CS[C@@H]1[C@H](C)C(=N[C@@H]1C(O)=O)[C@H](C=O)[C@@H](C)O" 6B7 SMILES CACTVS 3.385 "CCCOC(=O)CS[CH]1[CH](C)C(=N[CH]1C(O)=O)[CH](C=O)[CH](C)O" 6B7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCOC(=O)CS[C@@H]1[C@@H](C(=N[C@@H]1C(=O)O)[C@H](C=O)[C@@H](C)O)C" 6B7 SMILES "OpenEye OEToolkits" 2.0.5 "CCCOC(=O)CSC1C(C(=NC1C(=O)O)C(C=O)C(C)O)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 6B7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6B7 "Create component" 2016-03-01 RCSB 6B7 "Other modification" 2016-05-23 RCSB 6B7 "Other modification" 2016-06-02 RCSB 6B7 "Initial release" 2016-10-05 RCSB #