data_M1P # _chem_comp.id M1P _chem_comp.name 1-O-phosphono-alpha-D-mannopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id MAN _chem_comp.pdbx_synonyms "ALPHA-D-MANNOSE 1-PHOSPHATE; 1-O-phosphono-alpha-D-mannose; 1-O-phosphono-D-mannose; 1-O-phosphono-mannose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-22 _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 260.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1P _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 1PCJ _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 M1P "ALPHA-D-MANNOSE 1-PHOSPHATE" PDB ? 2 M1P 1-O-phosphono-alpha-D-mannose PDB ? 3 M1P 1-O-phosphono-D-mannose PDB ? 4 M1P 1-O-phosphono-mannose 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 M1P O6 O6 O 0 1 N N N -50.487 -14.557 12.998 3.334 0.486 -0.159 O6 M1P 1 M1P C6 C6 C 0 1 N N N -49.401 -13.642 13.011 2.584 0.278 -1.357 C6 M1P 2 M1P C5 C5 C 0 1 N N R -48.411 -14.061 14.092 1.131 -0.041 -1.001 C5 M1P 3 M1P O5 O5 O 0 1 N N N -48.990 -13.775 15.423 0.571 1.048 -0.269 O5 M1P 4 M1P C1 C1 C 0 1 N N R -48.071 -14.114 16.513 -0.712 0.640 0.196 C1 M1P 5 M1P O1 O1 O 0 1 N N N -46.889 -13.350 16.393 -0.593 -0.602 0.891 O1 M1P 6 M1P P P P 0 1 N N N -46.258 -12.727 17.734 -0.317 -0.246 2.437 P M1P 7 M1P O1P O1P O 0 1 N N N -45.871 -13.824 18.692 -1.447 0.547 2.970 O1P M1P 8 M1P O2P O2P O 0 1 N N N -47.259 -11.808 18.392 -0.171 -1.608 3.283 O2P M1P 9 M1P O3P O3P O 0 1 N N N -45.033 -11.978 17.303 1.041 0.608 2.556 O3P M1P 10 M1P C2 C2 C 0 1 N N S -47.674 -15.581 16.452 -1.664 0.468 -0.989 C2 M1P 11 M1P O2 O2 O 0 1 N N N -48.866 -16.374 16.720 -1.764 1.701 -1.704 O2 M1P 12 M1P C3 C3 C 0 1 N N S -47.102 -15.952 15.053 -1.114 -0.621 -1.917 C3 M1P 13 M1P O3 O3 O 0 1 N N N -46.900 -17.356 14.980 -1.911 -0.689 -3.101 O3 M1P 14 M1P C4 C4 C 0 1 N N S -48.064 -15.534 13.938 0.330 -0.266 -2.285 C4 M1P 15 M1P O4 O4 O 0 1 N N N -47.449 -15.732 12.657 0.911 -1.340 -3.028 O4 M1P 16 M1P HO6 HO6 H 0 1 N Y N -51.103 -14.295 12.324 4.241 0.684 -0.427 HO6 M1P 17 M1P H61 H61 H 0 1 N N N -48.919 -13.540 12.010 2.618 1.180 -1.968 H61 M1P 18 M1P H62 H62 H 0 1 N N N -49.737 -12.585 13.130 3.013 -0.554 -1.914 H62 M1P 19 M1P H5 H5 H 0 1 N N N -47.465 -13.479 13.988 1.098 -0.943 -0.390 H5 M1P 20 M1P H1 H1 H 0 1 N N N -48.592 -13.901 17.475 -1.109 1.397 0.872 H1 M1P 21 M1P H2P H2P H 0 1 N N N -46.886 -11.439 19.184 -0.007 -1.350 4.201 H2P M1P 22 M1P H3P H3P H 0 1 N N N -44.660 -11.609 18.095 1.751 0.056 2.199 H3P M1P 23 M1P H2 H2 H 0 1 N N N -46.878 -15.784 17.206 -2.649 0.176 -0.627 H2 M1P 24 M1P HO2 HO2 H 0 1 N Y N -48.618 -17.290 16.681 -2.106 2.358 -1.083 HO2 M1P 25 M1P H3 H3 H 0 1 N N N -46.135 -15.412 14.918 -1.137 -1.583 -1.405 H3 M1P 26 M1P HO3 HO3 H 0 1 N Y N -46.550 -17.582 14.126 -2.812 -0.901 -2.820 HO3 M1P 27 M1P H4 H4 H 0 1 N N N -48.987 -16.154 14.008 0.341 0.641 -2.888 H4 M1P 28 M1P HO4 HO4 H 0 1 N Y N -47.232 -16.651 12.560 0.372 -1.453 -3.824 HO4 M1P 29 # # 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 M1P O6 C6 SING N N 1 M1P O6 HO6 SING N N 2 M1P C6 C5 SING N N 3 M1P C6 H61 SING N N 4 M1P C6 H62 SING N N 5 M1P C5 O5 SING N N 6 M1P C5 C4 SING N N 7 M1P C5 H5 SING N N 8 M1P O5 C1 SING N N 9 M1P C1 O1 SING N N 10 M1P C1 C2 SING N N 11 M1P C1 H1 SING N N 12 M1P O1 P SING N N 13 M1P P O1P DOUB N N 14 M1P P O2P SING N N 15 M1P P O3P SING N N 16 M1P O2P H2P SING N N 17 M1P O3P H3P SING N N 18 M1P C2 O2 SING N N 19 M1P C2 C3 SING N N 20 M1P C2 H2 SING N N 21 M1P O2 HO2 SING N N 22 M1P C3 O3 SING N N 23 M1P C3 C4 SING N N 24 M1P C3 H3 SING N N 25 M1P O3 HO3 SING N N 26 M1P C4 O4 SING N N 27 M1P C4 H4 SING N N 28 M1P O4 HO4 SING N N 29 # # 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 M1P SMILES ACDLabs 10.04 "O=P(OC1OC(C(O)C(O)C1O)CO)(O)O" M1P SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" M1P SMILES CACTVS 3.341 "OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" M1P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O" M1P SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O" M1P InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1" M1P InChIKey InChI 1.03 HXXFSFRBOHSIMQ-RWOPYEJCSA-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 M1P "SYSTEMATIC NAME" ACDLabs 10.04 1-O-phosphono-alpha-D-mannopyranose M1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" M1P "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Manp1PO3 # _pdbx_chem_comp_related.comp_id M1P _pdbx_chem_comp_related.related_comp_id MAN _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 M1P C1 MAN C1 "Carbohydrate core" 2 M1P C2 MAN C2 "Carbohydrate core" 3 M1P C3 MAN C3 "Carbohydrate core" 4 M1P C4 MAN C4 "Carbohydrate core" 5 M1P C5 MAN C5 "Carbohydrate core" 6 M1P C6 MAN C6 "Carbohydrate core" 7 M1P O1 MAN O1 "Carbohydrate core" 8 M1P O2 MAN O2 "Carbohydrate core" 9 M1P O3 MAN O3 "Carbohydrate core" 10 M1P O4 MAN O4 "Carbohydrate core" 11 M1P O5 MAN O5 "Carbohydrate core" 12 M1P O6 MAN O6 "Carbohydrate core" 13 M1P H1 MAN H1 "Carbohydrate core" 14 M1P H2 MAN H2 "Carbohydrate core" 15 M1P H3 MAN H3 "Carbohydrate core" 16 M1P H4 MAN H4 "Carbohydrate core" 17 M1P H5 MAN H5 "Carbohydrate core" 18 M1P H61 MAN H61 "Carbohydrate core" 19 M1P H62 MAN H62 "Carbohydrate core" 20 M1P HO2 MAN HO2 "Carbohydrate core" 21 M1P HO3 MAN HO3 "Carbohydrate core" 22 M1P HO4 MAN HO4 "Carbohydrate core" 23 M1P HO6 MAN HO6 "Carbohydrate core" # # 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 M1P "CARBOHYDRATE ISOMER" D PDB ? M1P "CARBOHYDRATE RING" pyranose PDB ? M1P "CARBOHYDRATE ANOMER" alpha PDB ? M1P "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 M1P "Create component" 2003-05-22 RCSB M1P "Modify descriptor" 2011-06-04 RCSB M1P "Other modification" 2020-07-03 RCSB M1P "Modify parent residue" 2020-07-17 RCSB M1P "Modify name" 2020-07-17 RCSB M1P "Modify synonyms" 2020-07-17 RCSB M1P "Modify linking type" 2020-07-17 RCSB M1P "Modify leaving atom flag" 2020-07-17 RCSB ##