data_MMN # _chem_comp.id MMN _chem_comp.name "5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL" _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H19 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-ACETYLMANNOSAMINITOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 225.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MMN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XUZ _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 MMN C8 C8 C 0 1 N N N 94.521 -24.823 54.420 2.659 -2.748 0.309 C8 MMN 1 MMN C7 C7 C 0 1 N N S 95.579 -24.616 53.333 2.781 -1.286 -0.126 C7 MMN 2 MMN O7 O7 O 0 1 N N N 96.636 -25.245 53.357 4.075 -0.791 0.223 O7 MMN 3 MMN N1 N1 N 0 1 N N N 95.257 -23.719 52.404 1.752 -0.486 0.551 N1 MMN 4 MMN C2 C2 C 0 1 N N R 96.138 -23.380 51.276 1.243 0.472 -0.440 C2 MMN 5 MMN C1 C1 C 0 1 N N N 96.579 -21.917 51.371 2.147 1.706 -0.466 C1 MMN 6 MMN O1 O1 O 0 1 N N N 95.438 -21.064 51.494 2.083 2.371 0.797 O1 MMN 7 MMN C3 C3 C 0 1 N N R 95.415 -23.654 49.955 -0.179 0.890 -0.061 C3 MMN 8 MMN O3 O3 O 0 1 N N N 96.247 -23.231 48.871 -0.629 1.912 -0.954 O3 MMN 9 MMN C4 C4 C 0 1 N N S 95.096 -25.144 49.804 -1.110 -0.320 -0.161 C4 MMN 10 MMN O4 O4 O 0 1 N N N 96.320 -25.881 49.742 -1.034 -0.872 -1.476 O4 MMN 11 MMN C5 C5 C 0 1 N N R 94.273 -25.417 48.541 -2.548 0.117 0.127 C5 MMN 12 MMN O5 O5 O 0 1 N N N 93.065 -24.652 48.573 -2.623 0.670 1.442 O5 MMN 13 MMN C6 C6 C 0 1 N N N 93.922 -26.902 48.428 -3.478 -1.093 0.027 C6 MMN 14 MMN O6 O6 O 0 1 N N N 93.089 -27.112 47.285 -4.833 -0.665 0.180 O6 MMN 15 MMN H81 1H8 H 0 1 N N N 95.003 -24.656 55.411 2.796 -2.818 1.388 H81 MMN 16 MMN H82 2H8 H 0 1 N N N 93.563 -24.253 54.398 1.672 -3.125 0.042 H82 MMN 17 MMN H83 3H8 H 0 1 N N N 94.278 -25.910 54.467 3.423 -3.342 -0.193 H83 MMN 18 MMN H7 H7 H 0 1 N N N 96.549 -24.977 52.919 2.645 -1.216 -1.206 H7 MMN 19 MMN HO7 HO7 H 0 1 N N N 97.293 -25.117 52.683 4.155 -0.871 1.184 HO7 MMN 20 MMN HN1 HN1 H 0 1 N N N 95.031 -22.849 52.886 0.991 -1.114 0.764 HN1 MMN 21 MMN H2 H2 H 0 1 N N N 97.052 -24.017 51.316 1.235 0.007 -1.425 H2 MMN 22 MMN H11 1H1 H 0 1 N N N 97.229 -21.622 50.515 3.175 1.400 -0.663 H11 MMN 23 MMN H12 2H1 H 0 1 N N N 97.311 -21.755 52.197 1.814 2.384 -1.252 H12 MMN 24 MMN HO1 HO1 H 0 1 N N N 95.712 -20.156 51.553 2.665 3.141 0.738 HO1 MMN 25 MMN H3 H3 H 0 1 N N N 94.454 -23.088 49.948 -0.186 1.271 0.960 H3 MMN 26 MMN HO3 HO3 H 0 1 N N N 95.798 -23.401 48.051 -0.517 1.568 -1.851 HO3 MMN 27 MMN H4 H4 H 0 1 N N N 94.492 -25.464 50.685 -0.807 -1.072 0.567 H4 MMN 28 MMN HO4 HO4 H 0 1 N N N 96.122 -26.805 49.648 -1.310 -0.176 -2.088 HO4 MMN 29 MMN H5 H5 H 0 1 N N N 94.887 -25.123 47.658 -2.851 0.870 -0.601 H5 MMN 30 MMN HO5 HO5 H 0 1 N N N 92.555 -24.821 47.790 -2.348 -0.026 2.054 HO5 MMN 31 MMN H61 1H6 H 0 1 N N N 93.461 -27.298 49.363 -3.355 -1.567 -0.946 H61 MMN 32 MMN H62 2H6 H 0 1 N N N 94.830 -27.549 48.411 -3.232 -1.807 0.813 H62 MMN 33 MMN HO6 HO6 H 0 1 N N N 92.871 -28.034 47.215 -5.385 -1.456 0.111 HO6 MMN 34 # # 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 MMN C8 C7 SING N N 1 MMN C8 H81 SING N N 2 MMN C8 H82 SING N N 3 MMN C8 H83 SING N N 4 MMN C7 O7 SING N N 5 MMN C7 N1 SING N N 6 MMN C7 H7 SING N N 7 MMN O7 HO7 SING N N 8 MMN N1 C2 SING N N 9 MMN N1 HN1 SING N N 10 MMN C2 C1 SING N N 11 MMN C2 C3 SING N N 12 MMN C2 H2 SING N N 13 MMN C1 O1 SING N N 14 MMN C1 H11 SING N N 15 MMN C1 H12 SING N N 16 MMN O1 HO1 SING N N 17 MMN C3 O3 SING N N 18 MMN C3 C4 SING N N 19 MMN C3 H3 SING N N 20 MMN O3 HO3 SING N N 21 MMN C4 O4 SING N N 22 MMN C4 C5 SING N N 23 MMN C4 H4 SING N N 24 MMN O4 HO4 SING N N 25 MMN C5 O5 SING N N 26 MMN C5 C6 SING N N 27 MMN C5 H5 SING N N 28 MMN O5 HO5 SING N N 29 MMN C6 O6 SING N N 30 MMN C6 H61 SING N N 31 MMN C6 H62 SING N N 32 MMN O6 HO6 SING N N 33 # # 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 MMN SMILES ACDLabs 10.04 "OC(C(NC(O)C)CO)C(O)C(O)CO" MMN SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO" MMN SMILES CACTVS 3.341 "C[CH](O)N[CH](CO)[CH](O)[CH](O)[CH](O)CO" MMN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(N[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O" MMN SMILES "OpenEye OEToolkits" 1.5.0 "CC(NC(CO)C(C(C(CO)O)O)O)O" MMN InChI InChI 1.03 "InChI=1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1" MMN InChIKey InChI 1.03 OUBSZQOZVSSBQR-SLBCVNJHSA-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 MMN "SYSTEMATIC NAME" ACDLabs 10.04 "2-deoxy-2-{[(1S)-1-hydroxyethyl]amino}-D-mannitol" MMN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5R)-5-(1-hydroxyethylamino)hexane-1,2,3,4,6-pentol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MMN "Create component" 2004-10-27 RCSB MMN "Modify descriptor" 2011-06-04 RCSB MMN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MMN _pdbx_chem_comp_synonyms.name N-ACETYLMANNOSAMINITOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##