data_M6R # _chem_comp.id M6R _chem_comp.name 5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 261.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M6R _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 M6R O61 O61 O 0 1 N N N 56.934 -18.034 44.452 4.954 1.082 0.264 O61 M6R 1 M6R P6 P6 P 0 1 N N N 58.062 -18.655 43.522 3.899 -0.104 -0.003 P6 M6R 2 M6R O62 O62 O 0 1 N N N 58.496 -17.613 42.431 4.121 -0.666 -1.354 O62 M6R 3 M6R O63 O63 O 0 1 N N N 59.234 -19.114 44.346 4.102 -1.261 1.099 O63 M6R 4 M6R O6 O6 O 0 1 N N N 57.396 -19.893 42.714 2.401 0.477 0.098 O6 M6R 5 M6R C6 C6 C 0 1 N N N 56.736 -20.904 43.484 1.242 -0.306 -0.192 C6 M6R 6 M6R C5 C5 C 0 1 N N R 56.454 -22.112 42.574 -0.012 0.548 0.003 C5 M6R 7 M6R O5 O5 O 0 1 N N N 55.597 -21.691 41.523 -0.021 1.607 -0.957 O5 M6R 8 M6R C4 C4 C 0 1 N N S 57.752 -22.629 41.962 -1.257 -0.322 -0.186 C4 M6R 9 M6R O4 O4 O 0 1 N N N 58.621 -23.114 42.971 -1.248 -1.380 0.774 O4 M6R 10 M6R C3 C3 C 0 1 N N R 57.472 -23.803 41.003 -2.511 0.533 0.009 C3 M6R 11 M6R O3 O3 O 0 1 N N N 56.915 -24.922 41.740 -2.454 1.178 1.283 O3 M6R 12 M6R C2 C2 C 0 1 N N R 58.762 -24.253 40.307 -3.751 -0.360 -0.056 C2 M6R 13 M6R N2 N2 N 0 1 N N N 58.306 -24.932 39.079 -3.809 -1.024 -1.365 N2 M6R 14 M6R C1 C1 C 0 1 N N N 59.570 -25.194 41.244 -5.006 0.494 0.139 C1 M6R 15 M6R O1 O1 O 0 1 N N N 60.698 -25.875 40.673 -6.155 -0.353 0.194 O1 M6R 16 M6R HO61 HO61 H 0 0 N N N 57.278 -17.910 45.329 5.879 0.804 0.219 HO61 M6R 17 M6R HO63 HO63 H 0 0 N N N 59.996 -19.211 43.787 3.972 -0.963 2.010 HO63 M6R 18 M6R H61 1H6 H 0 1 N N N 57.379 -21.212 44.321 1.287 -0.655 -1.223 H61 M6R 19 M6R H62 2H6 H 0 1 N N N 55.791 -20.510 43.887 1.205 -1.164 0.480 H62 M6R 20 M6R H5 H5 H 0 1 N N N 55.989 -22.913 43.167 -0.013 0.970 1.008 H5 M6R 21 M6R HO5 HO5 H 0 1 N N N 54.712 -21.597 41.854 -0.022 1.304 -1.876 HO5 M6R 22 M6R H4 H4 H 0 1 N N N 58.213 -21.789 41.422 -1.257 -0.743 -1.191 H4 M6R 23 M6R HO4 HO4 H 0 1 N N N 59.494 -23.223 42.612 -1.247 -1.078 1.693 HO4 M6R 24 M6R H3 H3 H 0 1 N N N 56.754 -23.462 40.243 -2.563 1.285 -0.778 H3 M6R 25 M6R HO3 HO3 H 0 1 N N N 56.793 -25.659 41.153 -2.406 0.568 2.031 HO3 M6R 26 M6R H2 H2 H 0 1 N N N 59.441 -23.422 40.065 -3.699 -1.113 0.731 H2 M6R 27 M6R HN21 1HN2 H 0 0 N N N 58.203 -24.261 38.345 -3.859 -0.347 -2.112 HN21 M6R 28 M6R HN22 2HN2 H 0 0 N N N 58.980 -25.620 38.809 -3.024 -1.644 -1.491 HN22 M6R 29 M6R H11 1H1 H 0 1 N N N 59.952 -24.575 42.069 -4.922 1.055 1.069 H11 M6R 30 M6R H12 2H1 H 0 1 N N N 58.867 -25.990 41.531 -5.106 1.188 -0.696 H12 M6R 31 M6R HO1 HO1 H 0 1 N N N 60.543 -26.025 39.748 -6.988 0.123 0.317 HO1 M6R 32 # 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 M6R O61 P6 SING N N 1 M6R O61 HO61 SING N N 2 M6R P6 O62 DOUB N N 3 M6R P6 O6 SING N N 4 M6R P6 O63 SING N N 5 M6R O63 HO63 SING N N 6 M6R O6 C6 SING N N 7 M6R C6 C5 SING N N 8 M6R C6 H61 SING N N 9 M6R C6 H62 SING N N 10 M6R C5 O5 SING N N 11 M6R C5 C4 SING N N 12 M6R C5 H5 SING N N 13 M6R O5 HO5 SING N N 14 M6R C4 C3 SING N N 15 M6R C4 O4 SING N N 16 M6R C4 H4 SING N N 17 M6R O4 HO4 SING N N 18 M6R C3 C2 SING N N 19 M6R C3 O3 SING N N 20 M6R C3 H3 SING N N 21 M6R O3 HO3 SING N N 22 M6R C2 N2 SING N N 23 M6R C2 C1 SING N N 24 M6R C2 H2 SING N N 25 M6R N2 HN21 SING N N 26 M6R N2 HN22 SING N N 27 M6R C1 O1 SING N N 28 M6R C1 H11 SING N N 29 M6R C1 H12 SING N N 30 M6R O1 HO1 SING N N 31 # 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 M6R SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)C(N)CO" M6R SMILES_CANONICAL CACTVS 3.341 "N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" M6R SMILES CACTVS 3.341 "N[CH](CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" M6R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N)O" M6R SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(COP(=O)(O)O)O)O)O)N)O" M6R InChI InChI 1.03 "InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1" M6R InChIKey InChI 1.03 LBNVXZROMBUNNQ-KVTDHHQDSA-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 M6R "SYSTEMATIC NAME" ACDLabs 10.04 5-amino-5-deoxy-1-O-phosphono-D-mannitol M6R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-amino-2,3,4,6-tetrahydroxy-hexyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M6R "Create component" 2007-05-29 RCSB M6R "Modify descriptor" 2011-06-04 RCSB #