data_E3M # _chem_comp.id E3M _chem_comp.name "(1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H20 N2 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-30 _chem_comp.pdbx_modified_date 2020-07-17 _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 328.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E3M _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 6BR6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E3M _pdbx_chem_comp_synonyms.name "(1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 E3M C1 C1 C 0 1 N N R 6.071 23.932 9.764 1.513 0.936 -0.515 C1 E3M 1 E3M C8 C8 C 0 1 N N N 9.473 19.712 11.318 -0.850 -4.087 0.414 C8 E3M 2 E3M C2 C2 C 0 1 N N N 6.548 25.357 9.544 0.775 2.206 -0.082 C2 E3M 3 E3M C3 C3 C 0 1 N N S 7.496 25.762 10.667 -0.674 2.137 -0.571 C3 E3M 4 E3M C4 C4 C 0 1 N N R 8.609 24.720 10.807 -1.329 0.868 -0.018 C4 E3M 5 E3M C9 C9 C 0 1 N N N 10.725 25.469 11.781 -3.707 1.389 0.080 C9 E3M 6 E3M C10 C10 C 0 1 N N N 11.459 25.799 13.043 -5.110 1.271 -0.457 C10 E3M 7 E3M C5 C5 C 0 1 N N R 8.040 23.303 10.941 -0.510 -0.350 -0.453 C5 E3M 8 E3M C6 C6 C 0 1 N N R 9.095 22.210 10.920 -1.124 -1.618 0.146 C6 E3M 9 E3M C7 C7 C 0 1 N N R 8.477 20.854 11.262 -0.236 -2.819 -0.185 C7 E3M 10 E3M N3 N3 N 0 1 N N N 8.085 27.107 10.397 -1.410 3.317 -0.096 N3 E3M 11 E3M N4 N4 N 0 1 N N N 9.473 25.043 11.927 -2.693 0.753 -0.539 N4 E3M 12 E3M OS3 OS3 O 0 1 N N N 4.405 22.105 8.999 3.831 -0.325 -0.369 OS3 E3M 13 E3M O9 O9 O 0 1 N N N 11.249 25.569 10.682 -3.490 2.057 1.068 O9 E3M 14 E3M O6 O6 O 0 1 N N N 9.707 22.163 9.631 -1.222 -1.475 1.564 O6 E3M 15 E3M O7 O7 O 0 1 N N N 7.835 20.978 12.522 -0.138 -2.962 -1.604 O7 E3M 16 E3M O8 O8 O 0 1 N N N 10.474 19.936 12.305 0.036 -5.189 0.205 O8 E3M 17 E3M O5 O5 O 0 1 N N N 7.195 23.047 9.809 0.835 -0.208 0.008 O5 E3M 18 E3M S1 S1 S 0 1 N N N 4.919 23.344 8.506 3.211 0.976 0.122 S1 E3M 19 E3M OS1 OS1 O 0 1 N N N 3.912 24.353 8.395 3.964 1.990 -0.530 OS1 E3M 20 E3M OS2 OS2 O 0 1 N N N 5.678 23.169 7.308 3.216 0.854 1.537 OS2 E3M 21 E3M H1 H1 H 0 1 N N N 5.521 23.887 10.715 1.533 0.881 -1.603 H1 E3M 22 E3M H18 H18 H 0 1 N N N 8.937 18.782 11.559 -1.007 -3.944 1.483 H18 E3M 23 E3M H19 H19 H 0 1 N N N 9.957 19.612 10.335 -1.805 -4.292 -0.070 H19 E3M 24 E3M H3 H3 H 0 1 N N N 7.074 25.421 8.580 0.789 2.283 1.006 H3 E3M 25 E3M H2 H2 H 0 1 N N N 5.682 26.035 9.535 1.265 3.078 -0.516 H2 E3M 26 E3M H4 H4 H 0 1 N N N 6.930 25.800 11.609 -0.691 2.110 -1.661 H4 E3M 27 E3M H8 H8 H 0 1 N N N 9.208 24.750 9.885 -1.357 0.918 1.071 H8 E3M 28 E3M H12 H12 H 0 1 N N N 12.482 26.123 12.799 -5.108 0.636 -1.343 H12 E3M 29 E3M H10 H10 H 0 1 N N N 10.934 26.609 13.571 -5.755 0.831 0.304 H10 E3M 30 E3M H11 H11 H 0 1 N N N 11.501 24.908 13.687 -5.483 2.261 -0.721 H11 E3M 31 E3M H13 H13 H 0 1 N N N 7.463 23.233 11.875 -0.516 -0.423 -1.540 H13 E3M 32 E3M H14 H14 H 0 1 N N N 9.854 22.445 11.681 -2.118 -1.773 -0.274 H14 E3M 33 E3M H16 H16 H 0 1 N N N 7.728 20.618 10.492 0.757 -2.664 0.234 H16 E3M 34 E3M H5 H5 H 0 1 N N N 8.703 27.356 11.142 -0.992 4.167 -0.442 H5 E3M 35 E3M H6 H6 H 0 1 N N N 8.594 27.081 9.537 -2.385 3.262 -0.352 H6 E3M 36 E3M H9 H9 H 0 1 N N N 9.110 24.941 12.853 -2.866 0.219 -1.330 H9 E3M 37 E3M H15 H15 H 0 1 N N N 10.367 21.480 9.618 -0.373 -1.333 2.005 H15 E3M 38 E3M H17 H17 H 0 1 N N N 7.441 20.147 12.760 -0.987 -3.104 -2.045 H17 E3M 39 E3M H20 H20 H 0 1 N N N 11.080 19.204 12.314 -0.290 -6.027 0.560 H20 E3M 40 E3M H21 H21 H 0 1 N N N 4.674 21.399 8.423 4.753 -0.446 -0.103 H21 E3M 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 E3M OS2 S1 DOUB N N 1 E3M OS1 S1 DOUB N N 2 E3M S1 OS3 SING N N 3 E3M S1 C1 SING N N 4 E3M C2 C1 SING N N 5 E3M C2 C3 SING N N 6 E3M O6 C6 SING N N 7 E3M C1 O5 SING N N 8 E3M O5 C5 SING N N 9 E3M N3 C3 SING N N 10 E3M C3 C4 SING N N 11 E3M O9 C9 DOUB N N 12 E3M C4 C5 SING N N 13 E3M C4 N4 SING N N 14 E3M C6 C5 SING N N 15 E3M C6 C7 SING N N 16 E3M C7 C8 SING N N 17 E3M C7 O7 SING N N 18 E3M C8 O8 SING N N 19 E3M C9 N4 SING N N 20 E3M C9 C10 SING N N 21 E3M C1 H1 SING N N 22 E3M C8 H18 SING N N 23 E3M C8 H19 SING N N 24 E3M C2 H3 SING N N 25 E3M C2 H2 SING N N 26 E3M C3 H4 SING N N 27 E3M C4 H8 SING N N 28 E3M C10 H12 SING N N 29 E3M C10 H10 SING N N 30 E3M C10 H11 SING N N 31 E3M C5 H13 SING N N 32 E3M C6 H14 SING N N 33 E3M C7 H16 SING N N 34 E3M N3 H5 SING N N 35 E3M N3 H6 SING N N 36 E3M N4 H9 SING N N 37 E3M O6 H15 SING N N 38 E3M O7 H17 SING N N 39 E3M O8 H20 SING N N 40 E3M OS3 H21 SING N N 41 # # 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 E3M SMILES ACDLabs 12.01 "C1(OC(C(C(C1)N)NC(C)=O)C(C(CO)O)O)S(O)(=O)=O" E3M InChI InChI 1.03 "InChI=1S/C10H20N2O8S/c1-4(14)12-8-5(11)2-7(21(17,18)19)20-10(8)9(16)6(15)3-13/h5-10,13,15-16H,2-3,11H2,1H3,(H,12,14)(H,17,18,19)/t5-,6+,7+,8+,9+,10+/m0/s1" E3M InChIKey InChI 1.03 XAZGDFCTWHWJMA-IHICSVBISA-N E3M SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](N)C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(=O)=O" E3M SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](N)C[CH](O[CH]1[CH](O)[CH](O)CO)[S](O)(=O)=O" E3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)S(=O)(=O)O)N" E3M SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O)(=O)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 E3M "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol" E3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-azanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-sulfonic acid" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support E3M "CARBOHYDRATE ISOMER" D PDB ? E3M "CARBOHYDRATE RING" pyranose PDB ? E3M "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E3M "Create component" 2017-11-30 RCSB E3M "Initial release" 2018-03-07 RCSB E3M "Modify atom id" 2020-05-04 RCSB E3M "Other modification" 2020-07-03 RCSB E3M "Modify name" 2020-07-17 RCSB E3M "Modify synonyms" 2020-07-17 RCSB ##