data_6MN # _chem_comp.id 6MN _chem_comp.name 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H14 N O8 P" _chem_comp.mon_nstd_parent_comp_id 95Z _chem_comp.pdbx_synonyms ;Mannosamine-6-phosphate; 6-O-phosphono-alpha-D-mannosamine; 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannose; 2-amino-2-deoxy-6-O-phosphono-D-mannose; 2-amino-2-deoxy-6-O-phosphono-mannose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-13 _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 259.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MN _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 3G96 _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 6MN Mannosamine-6-phosphate PDB ? 2 6MN 6-O-phosphono-alpha-D-mannosamine PDB ? 3 6MN 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannose PDB ? 4 6MN 2-amino-2-deoxy-6-O-phosphono-D-mannose PDB ? 5 6MN 2-amino-2-deoxy-6-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 6MN O3P O3P O 0 1 N N N 24.467 38.100 42.138 -4.247 -1.071 0.719 O3P 6MN 1 6MN P P P 0 1 N N N 23.758 37.329 41.051 -3.353 0.032 -0.041 P 6MN 2 6MN O1P O1P O 0 1 N N N 22.295 37.072 41.321 -3.597 -0.080 -1.628 O1P 6MN 3 6MN O2P O2P O 0 1 N N N 24.520 36.129 40.544 -3.738 1.383 0.423 O2P 6MN 4 6MN O6 O6 O 0 1 N N N 23.750 38.339 39.797 -1.796 -0.223 0.282 O6 6MN 5 6MN C6 C6 C 0 1 N N N 23.662 39.747 40.010 -0.756 0.650 -0.160 C6 6MN 6 6MN C5 C5 C 0 1 N N R 22.667 40.370 39.035 0.596 0.117 0.317 C5 6MN 7 6MN O5 O5 O 0 1 N N N 22.287 39.438 38.032 0.863 -1.137 -0.314 O5 6MN 8 6MN C4 C4 C 0 1 N N S 21.390 40.820 39.724 1.697 1.115 -0.048 C4 6MN 9 6MN O4 O4 O 0 1 N N N 21.708 41.718 40.791 1.464 2.353 0.627 O4 6MN 10 6MN C3 C3 C 0 1 N N R 20.465 41.518 38.734 3.054 0.547 0.379 C3 6MN 11 6MN O3 O3 O 0 1 N N N 19.153 41.579 39.306 4.095 1.439 -0.024 O3 6MN 12 6MN C2 C2 C 0 1 N N S 20.380 40.829 37.367 3.258 -0.815 -0.291 C2 6MN 13 6MN N2 N2 N 0 1 N N N 19.278 39.885 37.381 3.298 -0.644 -1.750 N2 6MN 14 6MN C1 C1 C 0 1 N N S 21.663 40.107 36.938 2.097 -1.739 0.084 C1 6MN 15 6MN O1 O1 O 0 1 N Y N 22.590 41.052 36.394 2.091 -1.948 1.498 O1 6MN 16 6MN HO3P HO3P H 0 0 N N N 24.616 37.532 42.884 -5.197 -0.978 0.569 HO3P 6MN 17 6MN HO1P HO1P H 0 0 N N N 22.150 37.018 42.258 -3.365 -0.942 -2.002 HO1P 6MN 18 6MN H61 H6 H 0 1 N N N 23.326 39.936 41.040 -0.763 0.701 -1.249 H61 6MN 19 6MN H62 H6A H 0 1 N N N 24.653 40.196 39.846 -0.919 1.647 0.251 H62 6MN 20 6MN H5 H5 H 0 1 N N N 23.182 41.238 38.598 0.572 -0.018 1.399 H5 6MN 21 6MN H4 H4 H 0 1 N N N 20.878 39.933 40.125 1.694 1.283 -1.125 H4 6MN 22 6MN HO4 HO4 H 0 1 N Y N 21.779 41.232 41.604 2.125 3.033 0.441 HO4 6MN 23 6MN H3 H3 H 0 1 N N N 20.886 42.518 38.552 3.075 0.428 1.462 H3 6MN 24 6MN HO3 HO3 H 0 1 N Y N 19.220 41.593 40.254 4.983 1.141 0.215 HO3 6MN 25 6MN H2 H2 H 0 1 N N N 20.222 41.628 36.628 4.197 -1.252 0.050 H2 6MN 26 6MN HN21 HN2 H 0 0 N N N 19.036 39.668 38.327 3.432 -1.529 -2.214 HN21 6MN 27 6MN HN22 HN2A H 0 0 N Y N 18.488 40.288 36.920 2.464 -0.183 -2.082 HN22 6MN 28 6MN H1 H1 H 0 1 N N N 21.382 39.358 36.183 2.215 -2.696 -0.424 H1 6MN 29 6MN HO1 HO1 H 0 1 N Y N 22.795 41.708 37.050 1.380 -2.525 1.807 HO1 6MN 30 # # 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 6MN P O3P SING N N 1 6MN O3P HO3P SING N N 2 6MN O6 P SING N N 3 6MN O2P P DOUB N N 4 6MN P O1P SING N N 5 6MN O1P HO1P SING N N 6 6MN O6 C6 SING N N 7 6MN C5 C6 SING N N 8 6MN C6 H61 SING N N 9 6MN C6 H62 SING N N 10 6MN O5 C5 SING N N 11 6MN C5 C4 SING N N 12 6MN C5 H5 SING N N 13 6MN C1 O5 SING N N 14 6MN C3 C4 SING N N 15 6MN C4 O4 SING N N 16 6MN C4 H4 SING N N 17 6MN O4 HO4 SING N N 18 6MN C2 C3 SING N N 19 6MN C3 O3 SING N N 20 6MN C3 H3 SING N N 21 6MN O3 HO3 SING N N 22 6MN C1 C2 SING N N 23 6MN C2 N2 SING N N 24 6MN C2 H2 SING N N 25 6MN N2 HN21 SING N N 26 6MN N2 HN22 SING N N 27 6MN O1 C1 SING N N 28 6MN C1 H1 SING N N 29 6MN O1 HO1 SING N N 30 # # 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 6MN SMILES ACDLabs 10.04 "O=P(O)(O)OCC1OC(O)C(N)C(O)C1O" 6MN SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O" 6MN SMILES CACTVS 3.341 "N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O" 6MN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)N)O)O)OP(=O)(O)O" 6MN SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O" 6MN InChI InChI 1.03 "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3+,4-,5-,6+/m1/s1" 6MN InChIKey InChI 1.03 XHMJOUIAFHJHBW-RXRWUWDJSA-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 6MN "SYSTEMATIC NAME" ACDLabs 10.04 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose 6MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5S,6S)-5-amino-3,4,6-trihydroxy-oxan-2-yl]methyl dihydrogen phosphate" 6MN "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-ManpN6PO3 # _pdbx_chem_comp_related.comp_id 6MN _pdbx_chem_comp_related.related_comp_id 95Z _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 6MN C1 95Z C1 "Carbohydrate core" 2 6MN C2 95Z C2 "Carbohydrate core" 3 6MN C3 95Z C3 "Carbohydrate core" 4 6MN C4 95Z C4 "Carbohydrate core" 5 6MN C5 95Z C5 "Carbohydrate core" 6 6MN C6 95Z C6 "Carbohydrate core" 7 6MN N2 95Z N2 "Carbohydrate core" 8 6MN O1 95Z O1 "Carbohydrate core" 9 6MN O3 95Z O3 "Carbohydrate core" 10 6MN O4 95Z O4 "Carbohydrate core" 11 6MN O5 95Z O5 "Carbohydrate core" 12 6MN O6 95Z O6 "Carbohydrate core" 13 6MN H1 95Z H1 "Carbohydrate core" 14 6MN H2 95Z H2 "Carbohydrate core" 15 6MN H3 95Z H3 "Carbohydrate core" 16 6MN H4 95Z H4 "Carbohydrate core" 17 6MN H5 95Z H5 "Carbohydrate core" 18 6MN H61 95Z H61 "Carbohydrate core" 19 6MN H62 95Z H62 "Carbohydrate core" 20 6MN HN21 95Z HN21 "Carbohydrate core" 21 6MN HN22 95Z HN22 "Carbohydrate core" 22 6MN HO1 95Z HO1 "Carbohydrate core" 23 6MN HO3 95Z HO3 "Carbohydrate core" 24 6MN HO4 95Z HO4 "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 6MN "CARBOHYDRATE ISOMER" D PDB ? 6MN "CARBOHYDRATE RING" pyranose PDB ? 6MN "CARBOHYDRATE ANOMER" alpha PDB ? 6MN "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 6MN "Create component" 2009-05-13 RCSB 6MN "Modify descriptor" 2011-06-04 RCSB 6MN "Other modification" 2020-07-03 RCSB 6MN "Modify parent residue" 2020-07-17 RCSB 6MN "Modify synonyms" 2020-07-17 RCSB 6MN "Modify internal type" 2020-07-17 RCSB 6MN "Modify linking type" 2020-07-17 RCSB 6MN "Modify atom id" 2020-07-17 RCSB 6MN "Modify component atom id" 2020-07-17 RCSB 6MN "Modify leaving atom flag" 2020-07-17 RCSB ##