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 O7 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 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 256.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 61J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _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 # # 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 61J C2 C01 C 0 1 N N S -23.052 73.095 47.253 -2.388 1.041 0.956 C2 61J 1 61J C3 C02 C 0 1 N N S -24.558 73.082 47.076 -3.510 0.028 0.714 C3 61J 2 61J C4 C03 C 0 1 N N R -25.037 71.982 46.151 -3.273 -0.675 -0.626 C4 61J 3 61J C5 C04 C 0 1 N N S -24.158 71.828 44.928 -1.890 -1.333 -0.607 C5 61J 4 61J C6 C05 C 0 1 N N S -22.706 71.693 45.330 -0.830 -0.268 -0.315 C6 61J 5 61J O6 O01 O 0 1 N N N -22.345 72.842 46.058 -1.127 0.368 0.930 O6 61J 6 61J C1 C06 C 0 1 N N N -22.650 74.474 47.717 -2.419 2.108 -0.140 C1 61J 7 61J O02 O02 O 0 1 N N N -24.998 74.331 46.588 -4.767 0.706 0.683 O02 61J 8 61J O4 O03 O 0 1 N N N -26.337 72.325 45.729 -3.335 0.282 -1.686 O4 61J 9 61J O5 O04 O 0 1 N N N -24.550 70.689 44.200 -1.852 -2.336 0.410 O5 61J 10 61J C7 C07 C 0 1 N N N -22.469 70.431 46.141 0.548 -0.927 -0.235 C7 61J 11 61J C8 C08 C 0 1 N N N -21.138 69.816 45.746 1.620 0.151 -0.067 C8 61J 12 61J O8 O05 O 0 1 N N N -20.809 68.848 45.858 2.908 -0.465 0.008 O8 61J 13 61J P01 P01 P 0 1 N N N -20.312 67.378 45.738 4.271 0.372 0.186 P01 61J 14 61J O06 O06 O 0 1 N N N -18.887 67.471 45.312 4.620 1.026 -1.095 O06 61J 15 61J O07 O07 O 0 1 N N N -21.303 66.864 44.691 5.459 -0.623 0.622 O07 61J 16 61J H1 H1 H 0 1 N N N -22.776 72.362 48.025 -2.528 1.514 1.928 H1 61J 17 61J H31 H2 H 0 1 N N N -25.008 72.906 48.064 -3.514 -0.710 1.516 H31 61J 18 61J H4 H3 H 0 1 N N N -25.051 71.031 46.704 -4.037 -1.437 -0.778 H4 61J 19 61J H5 H4 H 0 1 N N N -24.266 72.728 44.305 -1.690 -1.789 -1.577 H5 61J 20 61J H6 H5 H 0 1 N N N -22.100 71.630 44.414 -0.832 0.475 -1.112 H6 61J 21 61J H6A H6 H 0 1 N N N -23.179 74.716 48.651 -3.430 2.507 -0.231 H6A 61J 22 61J H7A H7 H 0 1 N N N -21.565 74.499 47.894 -1.732 2.914 0.117 H7A 61J 23 61J H8 H8 H 0 1 N N N -22.913 75.212 46.945 -2.118 1.663 -1.089 H8 61J 24 61J H9 H9 H 0 1 N N N -24.698 75.021 47.168 -4.980 1.178 1.500 H9 61J 25 61J HO4 H10 H 0 1 N Y N -26.900 72.425 46.487 -4.183 0.742 -1.751 HO4 61J 26 61J HO5 H11 H 0 1 N Y N -25.462 70.773 43.947 -2.499 -3.045 0.288 HO5 61J 27 61J H7 H12 H 0 1 N N N -22.453 70.681 47.212 0.577 -1.605 0.618 H7 61J 28 61J H13 H13 H 0 1 N N N -23.278 69.712 45.944 0.736 -1.487 -1.151 H13 61J 29 61J H81 H14 H 0 1 N N N -20.390 70.421 46.279 1.591 0.829 -0.920 H81 61J 30 61J H82 H15 H 0 1 N N N -21.061 70.006 44.665 1.432 0.711 0.849 H82 61J 31 61J H17 H17 H 0 1 N N N -20.840 66.671 43.884 6.312 -0.186 0.748 H17 61J 32 61J H16 H16 H 0 1 N N N -20.456 66.689 46.971 4.091 1.362 1.188 H16 61J 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 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 H16 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 61J SMILES ACDLabs 12.01 "C1(C)C(C(C(C(O1)CCOP(=O)O)O)O)O" 61J InChI InChI 1.03 "InChI=1S/C8H17O7P/c1-4-6(9)8(11)7(10)5(15-4)2-3-14-16(12)13/h4-11,16H,2-3H2,1H3,(H,12,13)/t4-,5-,6+,7+,8+/m0/s1" 61J InChIKey InChI 1.03 VFSMFEFBFABRKT-TVNFTVLESA-N 61J SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@@H](CCO[PH](O)=O)[C@@H](O)[C@H](O)[C@@H]1O" 61J SMILES CACTVS 3.385 "C[CH]1O[CH](CCO[PH](O)=O)[CH](O)[CH](O)[CH]1O" 61J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CCOP(=O)O)O)O)O" 61J SMILES "OpenEye OEToolkits" 2.0.4 "CC1C(C(C(C(O1)CCOP(=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" 2.0.4 "2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]ethoxyphosphinic acid" # # 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 ##