data_M2P # _chem_comp.id M2P _chem_comp.name "D-MANNITOL-1,6-DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,6-DI-O-PHOSPHONO-D-MANNITOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-26 _chem_comp.pdbx_modified_date 2021-03-13 _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 342.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2P _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 1ZAJ _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 M2P C1 C1 C 0 1 N N N 0.836 -7.109 7.346 3.151 -0.112 -0.128 C1 M2P 1 M2P C5 C5 C 0 1 N N R -2.756 -8.395 4.225 -1.821 -0.591 -0.195 C5 M2P 2 M2P C6 C6 C 0 1 N N N -4.277 -8.308 4.079 -3.150 0.150 -0.036 C6 M2P 3 M2P C4 C4 C 0 1 N N R -2.339 -8.206 5.684 -0.664 0.402 -0.064 C4 M2P 4 M2P C3 C3 C 0 1 N N R -0.815 -8.256 5.827 0.665 -0.339 -0.223 C3 M2P 5 M2P C2 C2 C 0 1 N N R -0.381 -8.034 7.278 1.822 0.629 0.031 C2 M2P 6 M2P O12 O12 O 0 1 N N N 2.776 -4.836 7.466 5.646 -0.620 -1.344 O12 M2P 7 M2P P1 P1 P 0 1 N N N 1.236 -4.497 7.141 5.588 -0.080 0.033 P1 M2P 8 M2P O13 O13 O 0 1 N N N 0.543 -4.129 8.546 6.853 0.883 0.285 O13 M2P 9 M2P O11 O11 O 0 1 N N N 1.084 -3.420 6.136 5.620 -1.295 1.088 O11 M2P 10 M2P O1 O1 O 0 1 N N N 0.561 -5.880 6.667 4.228 0.760 0.222 O1 M2P 11 M2P O2 O2 O 0 1 N N N -1.454 -7.470 8.036 1.760 1.704 -0.909 O2 M2P 12 M2P O3 O3 O 0 1 N N N -0.347 -9.536 5.392 0.727 -1.413 0.717 O3 M2P 13 M2P O4 O4 O 0 1 N N N -2.934 -9.227 6.489 -0.712 1.022 1.223 O4 M2P 14 M2P O5 O5 O 0 1 N N N -2.144 -7.387 3.416 -1.772 -1.211 -1.482 O5 M2P 15 M2P O6 O6 O 0 1 N N N -4.661 -8.497 2.715 -4.224 -0.792 -0.042 O6 M2P 16 M2P P6 P6 P 0 1 N N N -6.208 -8.369 2.294 -5.584 0.052 0.129 P6 M2P 17 M2P O62 O62 O 0 1 N N N -6.548 -6.799 2.407 -5.795 0.996 -1.158 O62 M2P 18 M2P O63 O63 O 0 1 N N N -7.062 -9.119 3.433 -6.830 -0.959 0.262 O63 M2P 19 M2P O61 O61 O 0 1 N N N -6.467 -8.914 0.943 -5.496 0.889 1.346 O61 M2P 20 M2P H11A 1H1 H 0 0 N N N 1.171 -6.939 8.395 3.162 -0.983 0.526 H11A M2P 21 M2P H12 2H1 H 0 1 N N N 1.756 -7.602 6.956 3.266 -0.433 -1.164 H12 M2P 22 M2P H5 H5 H 0 1 N N N -2.421 -9.404 3.890 -1.734 -1.353 0.579 H5 M2P 23 M2P H61 1H6 H 0 1 N N N -4.800 -9.019 4.759 -3.150 0.696 0.908 H61 M2P 24 M2P H62A 2H6 H 0 0 N N N -4.679 -7.354 4.494 -3.276 0.851 -0.861 H62A M2P 25 M2P H4 H4 H 0 1 N N N -2.691 -7.205 6.026 -0.750 1.165 -0.838 H4 M2P 26 M2P H3 H3 H 0 1 N N N -0.378 -7.442 5.202 0.740 -0.737 -1.235 H3 M2P 27 M2P H2 H2 H 0 1 N N N -0.104 -9.023 7.710 1.747 1.027 1.043 H2 M2P 28 M2P H13 H13 H 0 1 N N N -0.365 -3.929 8.354 7.645 0.342 0.162 H13 M2P 29 M2P H11 H11 H 0 1 N N N 0.175 -3.220 5.944 5.580 -0.901 1.970 H11 M2P 30 M2P HO2 HO2 H 0 1 N N N -2.209 -8.044 7.993 1.830 1.309 -1.789 HO2 M2P 31 M2P HO3 HO3 H 0 1 N N N 0.598 -9.567 5.480 0.658 -1.019 1.597 HO3 M2P 32 M2P HO4 HO4 H 0 1 N N N -2.674 -9.109 7.395 -0.633 0.315 1.877 HO4 M2P 33 M2P HO5 HO5 H 0 1 N N N -1.199 -7.441 3.506 -1.851 -0.504 -2.136 HO5 M2P 34 M2P H62 H62 H 0 1 N N N -7.461 -6.723 2.158 -5.847 0.413 -1.927 H62 M2P 35 M2P H63 H63 H 0 1 N N N -7.975 -9.043 3.184 -7.623 -0.415 0.362 H63 M2P 36 # # 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 M2P C1 C2 SING N N 1 M2P C1 O1 SING N N 2 M2P C1 H11A SING N N 3 M2P C1 H12 SING N N 4 M2P C5 C6 SING N N 5 M2P C5 C4 SING N N 6 M2P C5 O5 SING N N 7 M2P C5 H5 SING N N 8 M2P C6 O6 SING N N 9 M2P C6 H61 SING N N 10 M2P C6 H62A SING N N 11 M2P C4 C3 SING N N 12 M2P C4 O4 SING N N 13 M2P C4 H4 SING N N 14 M2P C3 C2 SING N N 15 M2P C3 O3 SING N N 16 M2P C3 H3 SING N N 17 M2P C2 O2 SING N N 18 M2P C2 H2 SING N N 19 M2P O12 P1 DOUB N N 20 M2P P1 O13 SING N N 21 M2P P1 O11 SING N N 22 M2P P1 O1 SING N N 23 M2P O13 H13 SING N N 24 M2P O11 H11 SING N N 25 M2P O2 HO2 SING N N 26 M2P O3 HO3 SING N N 27 M2P O4 HO4 SING N N 28 M2P O5 HO5 SING N N 29 M2P O6 P6 SING N N 30 M2P P6 O62 SING N N 31 M2P P6 O63 SING N N 32 M2P P6 O61 DOUB N N 33 M2P O62 H62 SING N N 34 M2P O63 H63 SING N N 35 # # 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 M2P SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)C(O)COP(=O)(O)O" M2P SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" M2P SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" M2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O)O" M2P SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(COP(=O)(O)O)O)O)O)O)OP(=O)(O)O" M2P InChI InChI 1.03 "InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1" M2P InChIKey InChI 1.03 WOYYTQHMNDWRCW-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 M2P "SYSTEMATIC NAME" ACDLabs 10.04 "1,6-di-O-phosphono-D-mannitol" M2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-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 M2P "Create component" 2005-04-26 RCSB M2P "Modify descriptor" 2011-06-04 RCSB M2P "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M2P _pdbx_chem_comp_synonyms.name "1,6-DI-O-PHOSPHONO-D-MANNITOL" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##