data_H6B # _chem_comp.id H6B _chem_comp.name "(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _chem_comp.pdbx_modified_date 2018-11-30 _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 203.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6B _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 6I6X _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 H6B C1 C1 C 0 1 N N R -71.277 -40.555 -33.248 -0.868 -0.253 -0.541 C1 H6B 1 H6B C2 C2 C 0 1 N N R -71.338 -41.559 -32.085 -0.454 1.201 -0.455 C2 H6B 2 H6B C3 C3 C 0 1 N N S -71.928 -42.919 -32.490 1.027 1.405 -0.681 C3 H6B 3 H6B C4 C4 C 0 1 N N S -72.661 -42.932 -33.842 1.881 0.728 0.370 C4 H6B 4 H6B C5 C5 C 0 1 N N R -73.307 -41.628 -34.294 1.453 -0.699 0.641 C5 H6B 5 H6B C6 C6 C 0 1 N N R -72.596 -40.385 -33.952 0.060 -1.164 0.248 C6 H6B 6 H6B N1 N1 N 0 1 N N N -72.628 -40.835 -35.361 1.264 -1.639 -0.462 N1 H6B 7 H6B O1 O1 O 0 1 N N N -70.884 -43.902 -32.531 1.375 0.877 -1.963 O1 H6B 8 H6B O2 O2 O 0 1 N N N -73.676 -43.931 -33.762 1.794 1.474 1.586 O2 H6B 9 H6B O3 O3 O 0 1 N N N -72.072 -41.009 -30.979 -0.797 1.702 0.839 O3 H6B 10 H6B C7 C7 C 0 1 N N N -70.724 -39.204 -32.803 -2.268 -0.396 -0.001 C7 H6B 11 H6B O4 O4 O 0 1 N N N -69.533 -39.069 -32.898 -2.479 -1.111 0.950 O4 H6B 12 H6B O5 O5 O 0 1 N N N -71.464 -38.329 -32.391 -3.280 0.272 -0.576 O5 H6B 13 H6B C8 C8 C 0 1 N N N -73.407 -40.002 -36.320 1.611 -3.007 -0.053 C8 H6B 14 H6B H1 H1 H 0 1 N N N -70.568 -40.964 -33.983 -0.860 -0.562 -1.586 H1 H6B 15 H6B H2 H2 H 0 1 N N N -70.303 -41.739 -31.758 -1.004 1.767 -1.207 H2 H6B 16 H6B H3 H3 H 0 1 N N N -72.656 -43.207 -31.717 1.240 2.473 -0.672 H3 H6B 17 H6B H4 H4 H 0 1 N N N -71.931 -43.226 -34.611 2.918 0.725 0.034 H4 H6B 18 H6B H5 H5 H 0 1 N N N -74.407 -41.599 -34.278 1.858 -1.130 1.557 H5 H6B 19 H6B H6 H6 H 0 1 N N N -73.200 -39.506 -33.683 -0.433 -1.879 0.907 H6 H6B 20 H6B H8 H8 H 0 1 N N N -70.420 -43.907 -31.702 0.908 1.294 -2.700 H8 H6B 21 H6B H9 H9 H 0 1 N N N -73.291 -44.753 -33.481 2.098 2.389 1.509 H9 H6B 22 H6B H10 H10 H 0 1 N N N -72.100 -41.642 -30.271 -0.564 2.630 0.975 H10 H6B 23 H6B H11 H11 H 0 1 N N N -70.953 -37.559 -32.170 -4.160 0.149 -0.194 H11 H6B 24 H6B H12 H12 H 0 1 N N N -72.718 -39.504 -37.018 1.851 -3.018 1.010 H12 H6B 25 H6B H13 H13 H 0 1 N N N -74.100 -40.644 -36.884 0.766 -3.668 -0.242 H13 H6B 26 H6B H14 H14 H 0 1 N N N -73.979 -39.243 -35.766 2.475 -3.349 -0.624 H14 H6B 27 # 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 H6B C8 N1 SING N N 1 H6B N1 C5 SING N N 2 H6B N1 C6 SING N N 3 H6B C5 C6 SING N N 4 H6B C5 C4 SING N N 5 H6B C6 C1 SING N N 6 H6B C4 O2 SING N N 7 H6B C4 C3 SING N N 8 H6B C1 C7 SING N N 9 H6B C1 C2 SING N N 10 H6B O4 C7 DOUB N N 11 H6B C7 O5 SING N N 12 H6B O1 C3 SING N N 13 H6B C3 C2 SING N N 14 H6B C2 O3 SING N N 15 H6B C1 H1 SING N N 16 H6B C2 H2 SING N N 17 H6B C3 H3 SING N N 18 H6B C4 H4 SING N N 19 H6B C5 H5 SING N N 20 H6B C6 H6 SING N N 21 H6B O1 H8 SING N N 22 H6B O2 H9 SING N N 23 H6B O3 H10 SING N N 24 H6B O5 H11 SING N N 25 H6B C8 H12 SING N N 26 H6B C8 H13 SING N N 27 H6B C8 H14 SING N N 28 # 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 H6B InChI InChI 1.03 "InChI=1S/C8H13NO5/c1-9-3-2(8(13)14)5(10)7(12)6(11)4(3)9/h2-7,10-12H,1H3,(H,13,14)/t2-,3-,4-,5-,6+,7+,9+/m1/s1" H6B InChIKey InChI 1.03 UUIBNQLYUYNUOZ-FKAYCGLJSA-N H6B SMILES_CANONICAL CACTVS 3.385 "CN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@@H]12)C(O)=O" H6B SMILES CACTVS 3.385 "CN1[CH]2[CH](O)[CH](O)[CH](O)[CH]([CH]12)C(O)=O" H6B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@@H]2C(=O)O)O)O)O" H6B SMILES "OpenEye OEToolkits" 2.0.6 "CN1C2C1C(C(C(C2C(=O)O)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 H6B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-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 H6B "Create component" 2018-11-16 EBI H6B "Initial release" 2018-12-05 RCSB #