data_M7B # _chem_comp.id M7B _chem_comp.name 7-O-phosphono-D-glycero-beta-D-manno-heptopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H15 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;7-O-phosphono-D-glycero-beta-D-manno-heptose; 7-O-phosphono-D-glycero-D-manno-heptose; 7-O-phosphono-D-glycero-manno-heptose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-04 _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 290.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7B _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 4E8Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 M7B 7-O-phosphono-D-glycero-beta-D-manno-heptose PDB ? 2 M7B 7-O-phosphono-D-glycero-D-manno-heptose PDB ? 3 M7B 7-O-phosphono-D-glycero-manno-heptose PDB ? # # 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 M7B P P P 0 1 N N N -2.368 -6.302 30.976 -4.000 0.229 0.079 P M7B 1 M7B C1 C1 C 0 1 N N R 3.146 -4.907 33.290 2.469 1.627 -0.644 C1 M7B 2 M7B C2 C2 C 0 1 N N S 3.412 -3.528 33.864 3.707 0.905 -0.105 C2 M7B 3 M7B O2 O2 O 0 1 N N N 3.515 -2.565 32.867 3.787 1.086 1.310 O2 M7B 4 M7B C3 C3 C 0 1 N N S 2.378 -3.153 34.905 3.595 -0.590 -0.424 C3 M7B 5 M7B O3 O3 O 0 1 N N N 2.407 -1.809 35.190 4.710 -1.283 0.140 O3 M7B 6 M7B C4 C4 C 0 1 N N S 0.964 -3.577 34.510 2.296 -1.133 0.178 C4 M7B 7 M7B O4 O4 O 0 1 N N N 0.085 -3.355 35.564 2.146 -2.510 -0.174 O4 M7B 8 M7B C5 C5 C 0 1 N N R 0.972 -5.008 34.019 1.113 -0.332 -0.372 C5 M7B 9 M7B C6 C6 C 0 1 N N R -0.430 -5.538 33.806 -0.183 -0.830 0.270 C6 M7B 10 M7B O6 O6 O 0 1 N N N -0.411 -6.864 33.441 -0.363 -2.215 -0.033 O6 M7B 11 M7B C7 C7 C 0 1 N N N -1.250 -4.814 32.763 -1.365 -0.030 -0.280 C7 M7B 12 M7B O7 O7 O 0 1 N N N -1.181 -5.410 31.509 -2.560 -0.414 0.403 O7 M7B 13 M7B O8 O8 O 0 1 N N N -2.473 -7.551 31.840 -4.438 -0.163 -1.420 O8 M7B 14 M7B O9 O9 O 0 1 N N N -3.686 -5.542 31.028 -5.088 -0.339 1.122 O9 M7B 15 M7B O10 O10 O 0 1 N N N -2.086 -6.707 29.544 -3.922 1.702 0.201 O10 M7B 16 M7B O1 O1 O 0 1 N N N 3.980 -5.153 32.232 2.539 3.013 -0.302 O1 M7B 17 M7B O5 O5 O 0 1 N N N 1.824 -5.051 32.906 1.295 1.052 -0.068 O5 M7B 18 M7B H1 H1 H 0 1 N N N 3.361 -5.633 34.088 2.431 1.522 -1.729 H1 M7B 19 M7B H2 H2 H 0 1 N N N 4.378 -3.586 34.386 4.601 1.312 -0.576 H2 M7B 20 M7B H3 H3 H 0 1 N N N 3.681 -1.717 33.261 3.854 2.011 1.585 H3 M7B 21 M7B H4 H4 H 0 1 N N N 2.630 -3.711 35.819 3.586 -0.732 -1.504 H4 M7B 22 M7B H5 H5 H 0 1 N N N 1.748 -1.609 35.844 5.568 -0.984 -0.191 H5 M7B 23 M7B H6 H6 H 0 1 N N N 0.664 -2.945 33.661 2.329 -1.037 1.264 H6 M7B 24 M7B H7 H7 H 0 1 N N N 0.127 -2.442 35.825 2.864 -3.077 0.139 H7 M7B 25 M7B H8 H8 H 0 1 N N N 1.422 -5.615 34.818 1.057 -0.463 -1.453 H8 M7B 26 M7B H9 H9 H 0 1 N N N -0.963 -5.439 34.763 -0.127 -0.699 1.351 H9 M7B 27 M7B H10 H10 H 0 1 N N N 0.097 -7.360 34.073 -0.422 -2.406 -0.979 H10 M7B 28 M7B H11 H11 H 0 1 N N N -0.880 -3.781 32.681 -1.185 1.035 -0.128 H11 M7B 29 M7B H12 H12 H 0 1 N N N -2.301 -4.803 33.089 -1.475 -0.230 -1.346 H12 M7B 30 M7B H13 H13 H 0 1 N N N -2.340 -8.322 31.301 -4.509 -1.116 -1.572 H13 M7B 31 M7B H14 H14 H 0 1 N N N -4.052 -5.482 30.154 -5.981 0.006 0.985 H14 M7B 32 M7B H15 H15 H 0 1 N N N 4.883 -5.051 32.509 1.786 3.533 -0.613 H15 M7B 33 # # 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 M7B O10 P DOUB N N 1 M7B P O9 SING N N 2 M7B P O7 SING N N 3 M7B P O8 SING N N 4 M7B O7 C7 SING N N 5 M7B O1 C1 SING N N 6 M7B C7 C6 SING N N 7 M7B O2 C2 SING N N 8 M7B O5 C1 SING N N 9 M7B O5 C5 SING N N 10 M7B C1 C2 SING N N 11 M7B O6 C6 SING N N 12 M7B C6 C5 SING N N 13 M7B C2 C3 SING N N 14 M7B C5 C4 SING N N 15 M7B C4 C3 SING N N 16 M7B C4 O4 SING N N 17 M7B C3 O3 SING N N 18 M7B C1 H1 SING N N 19 M7B C2 H2 SING N N 20 M7B O2 H3 SING N N 21 M7B C3 H4 SING N N 22 M7B O3 H5 SING N N 23 M7B C4 H6 SING N N 24 M7B O4 H7 SING N N 25 M7B C5 H8 SING N N 26 M7B C6 H9 SING N N 27 M7B O6 H10 SING N N 28 M7B C7 H11 SING N N 29 M7B C7 H12 SING N N 30 M7B O8 H13 SING N N 31 M7B O9 H14 SING N N 32 M7B O1 H15 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 M7B SMILES ACDLabs 12.01 "O=P(O)(O)OCC(O)C1OC(O)C(O)C(O)C1O" M7B InChI InChI 1.03 "InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1" M7B InChIKey InChI 1.03 SDADNVAZGVDAIM-ZUHYCWGWSA-N M7B SMILES_CANONICAL CACTVS 3.370 "O[C@H](CO[P](O)(O)=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" M7B SMILES CACTVS 3.370 "O[CH](CO[P](O)(O)=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" M7B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)OP(=O)(O)O" M7B SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C1C(C(C(C(O1)O)O)O)O)O)OP(=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 M7B "SYSTEMATIC NAME" ACDLabs 12.01 7-O-phosphono-D-glycero-beta-D-manno-heptopyranose M7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2-oxidanyl-2-[(2R,3S,4S,5S,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]ethyl] dihydrogen phosphate" # # 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 M7B "CARBOHYDRATE ISOMER" D PDB ? M7B "CARBOHYDRATE RING" pyranose PDB ? M7B "CARBOHYDRATE ANOMER" beta PDB ? M7B "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 M7B "Create component" 2012-04-04 RCSB M7B "Initial release" 2012-12-21 RCSB M7B "Other modification" 2020-07-03 RCSB M7B "Modify synonyms" 2020-07-17 RCSB M7B "Modify internal type" 2020-07-17 RCSB M7B "Modify linking type" 2020-07-17 RCSB ##