data_61J # _chem_comp.id 61J _chem_comp.name "(6S)-2,6-anhydro-1-deoxy-6-(2-{[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]oxy}ethyl)-D-galactitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H17 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-13 _chem_comp.pdbx_modified_date 2025-12-01 _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 272.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 61J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5HCH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 61J C2 C01 C 0 1 N N S N N N -23.052 73.095 47.253 -2.582 1.161 0.799 C2 61J 1 61J C3 C02 C 0 1 N N S N N N -24.558 73.082 47.076 -3.741 0.164 0.713 C3 61J 2 61J C4 C03 C 0 1 N N R N N N -25.037 71.982 46.151 -3.551 -0.723 -0.521 C4 61J 3 61J C5 C04 C 0 1 N N S N N N -24.158 71.828 44.928 -2.190 -1.420 -0.431 C5 61J 4 61J C6 C05 C 0 1 N N S N N N -22.706 71.693 45.330 -1.091 -0.362 -0.301 C6 61J 5 61J O6 O01 O 0 1 N N N N N N -22.345 72.842 46.058 -1.345 0.448 0.849 O6 61J 6 61J C1 C06 C 0 1 N N N N N N -22.650 74.474 47.717 -2.599 2.069 -0.432 C1 61J 7 61J O02 O02 O 0 1 N N N N N N -24.998 74.331 46.588 -4.976 0.875 0.607 O02 61J 8 61J O4 O03 O 0 1 N N N N N N -26.337 72.325 45.729 -3.600 0.083 -1.701 O4 61J 9 61J O5 O04 O 0 1 N N N N N N -24.550 70.689 44.200 -2.167 -2.276 0.712 O5 61J 10 61J C7 C07 C 0 1 N N N N N N -22.469 70.431 46.141 0.266 -1.051 -0.150 C7 61J 11 61J C8 C08 C 0 1 N N N N N N -21.138 69.816 45.746 1.376 0.002 -0.145 C8 61J 12 61J O8 O05 O 0 1 N N N N N N -20.809 68.848 45.858 2.644 -0.642 -0.004 O8 61J 13 61J P01 P01 P 0 1 N N N N N N -20.312 67.378 45.738 4.037 0.163 0.040 P01 61J 14 61J O06 O06 O 0 1 N N N N N N -18.887 67.471 45.312 3.983 1.184 1.110 O06 61J 15 61J O07 O07 O 0 1 N N N N N N -21.303 66.864 44.691 5.241 -0.863 0.337 O07 61J 16 61J H1 H1 H 0 1 N N N N N N -22.776 72.362 48.025 -2.690 1.766 1.699 H1 61J 17 61J H31 H2 H 0 1 N N N N N N -25.008 72.906 48.064 -3.754 -0.457 1.609 H31 61J 18 61J H4 H3 H 0 1 N N N N N N -25.051 71.031 46.704 -4.342 -1.471 -0.558 H4 61J 19 61J H5 H4 H 0 1 N N N N N N -24.266 72.728 44.305 -2.022 -2.010 -1.333 H5 61J 20 61J H6 H5 H 0 1 N N N N N N -22.100 71.630 44.414 -1.083 0.266 -1.192 H6 61J 21 61J H6A H6 H 0 1 N N N N N N -23.179 74.716 48.651 -3.597 2.487 -0.562 H6A 61J 22 61J H7A H7 H 0 1 N N N N N N -21.565 74.499 47.894 -1.881 2.879 -0.295 H7A 61J 23 61J H8 H8 H 0 1 N N N N N N -22.913 75.212 46.945 -2.329 1.490 -1.315 H8 61J 24 61J H9 H9 H 0 1 N N N N N N -24.698 75.021 47.168 -5.159 1.460 1.354 H9 61J 25 61J HO4 H10 H 0 1 N Y N N N N -26.900 72.425 46.487 -4.434 0.559 -1.817 HO4 61J 26 61J HO5 H11 H 0 1 N Y N N N N -25.462 70.773 43.947 -2.838 -2.971 0.697 HO5 61J 27 61J H7 H12 H 0 1 N N N N N N -22.453 70.681 47.212 0.289 -1.607 0.787 H7 61J 28 61J H13 H13 H 0 1 N N N N N N -23.278 69.712 45.944 0.420 -1.737 -0.984 H13 61J 29 61J H81 H14 H 0 1 N N N N N N -20.390 70.421 46.279 1.353 0.558 -1.083 H81 61J 30 61J H82 H15 H 0 1 N N N N N N -21.061 70.006 44.665 1.222 0.688 0.688 H82 61J 31 61J H17 H17 H 0 1 N N N N N N -20.840 66.671 43.884 6.113 -0.445 0.377 H17 61J 32 61J O1 O1 O 0 1 N Y N N N N ? ? ? 4.284 0.885 -1.378 O1 61J 33 61J H2 H2 H 0 1 N Y N N N N ? ? ? 4.331 0.275 -2.127 H2 61J 34 # 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 61J O5 C5 SING N N 1 61J O07 P01 SING N N 2 61J C5 C6 SING N N 3 61J C5 C4 SING N N 4 61J O06 P01 DOUB N N 5 61J C6 O6 SING N N 6 61J C6 C7 SING N N 7 61J O4 C4 SING N N 8 61J P01 O8 SING N N 9 61J C8 O8 SING N N 10 61J C8 C7 SING N N 11 61J O6 C2 SING N N 12 61J C4 C3 SING N N 13 61J O02 C3 SING N N 14 61J C3 C2 SING N N 15 61J C2 C1 SING N N 16 61J C2 H1 SING N N 17 61J C3 H31 SING N N 18 61J C4 H4 SING N N 19 61J C5 H5 SING N N 20 61J C6 H6 SING N N 21 61J C1 H6A SING N N 22 61J C1 H7A SING N N 23 61J C1 H8 SING N N 24 61J O02 H9 SING N N 25 61J O4 HO4 SING N N 26 61J O5 HO5 SING N N 27 61J C7 H7 SING N N 28 61J C7 H13 SING N N 29 61J C8 H81 SING N N 30 61J C8 H82 SING N N 31 61J O07 H17 SING N N 32 61J P01 O1 SING N N 33 61J O1 H2 SING N N 34 # 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 61J SMILES ACDLabs 12.01 "C1(C)C(C(C(C(O1)CCOP(=O)O)O)O)O" 61J InChI InChI 1.06 "InChI=1S/C8H17O8P/c1-4-6(9)8(11)7(10)5(16-4)2-3-15-17(12,13)14/h4-11H,2-3H2,1H3,(H2,12,13,14)/t4-,5-,6+,7+,8+/m0/s1" 61J InChIKey InChI 1.06 OCKMEQYTTIUDMB-TVNFTVLESA-N 61J SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@@H](CCO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" 61J SMILES CACTVS 3.385 "C[CH]1O[CH](CCO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" 61J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CCOP(=O)(O)O)O)O)O" 61J SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)CCOP(=O)(O)O)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 61J "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-2,6-anhydro-1-deoxy-6-(2-{[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]oxy}ethyl)-D-galactitol" 61J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(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 61J "CARBOHYDRATE ISOMER" D PDB ? 61J "CARBOHYDRATE RING" pyranose PDB ? 61J "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 61J "Create component" 2016-01-13 EBI 61J "Initial release" 2016-03-02 RCSB 61J "Other modification" 2020-07-03 RCSB 61J "Modify internal type" 2020-07-17 RCSB 61J "Modify linking type" 2020-07-17 RCSB 61J "Modify atom id" 2020-07-17 RCSB 61J "Modify component atom id" 2020-07-17 RCSB 61J "Modify leaving atom flag" 2020-07-17 RCSB 61J "Modify leaving atom flag" 2025-12-01 PDBE #