data_4WY # _chem_comp.id 4WY _chem_comp.name "{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H22 O26 P6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-15 _chem_comp.pdbx_modified_date 2015-07-17 _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 744.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WY _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 5BYB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 4WY O55 O1 O 0 1 N N N 2.859 24.523 14.568 3.666 -4.159 0.042 O55 4WY 1 4WY PB5 P1 P 0 1 N N N 2.918 24.603 16.030 4.860 -3.356 0.388 PB5 4WY 2 4WY O65 O2 O 0 1 N N N 2.351 25.786 16.666 5.057 -3.349 1.986 O65 4WY 3 4WY O75 O3 O 0 1 N N N 4.035 23.994 16.722 6.160 -4.000 -0.310 O75 4WY 4 4WY CB5 C1 C 0 1 N N N 1.577 23.457 16.370 4.635 -1.647 -0.204 CB5 4WY 5 4WY CA5 C2 C 0 1 N N N 1.594 22.360 15.310 3.387 -1.064 0.406 CA5 4WY 6 4WY O25 O4 O 0 1 N N N 2.355 21.400 15.427 3.389 -0.704 1.559 O25 4WY 7 4WY O15 O5 O 0 1 N N N 0.762 22.587 14.247 2.272 -0.944 -0.333 O15 4WY 8 4WY C5A C3 C 0 1 N N R 0.562 21.495 13.356 1.139 -0.281 0.287 C5A 4WY 9 4WY C6A C4 C 0 1 N N N 1.456 21.655 12.132 -0.161 -0.883 -0.251 C6A 4WY 10 4WY O16 O6 O 0 1 N N N 2.834 21.709 12.572 -0.201 -2.279 0.053 O16 4WY 11 4WY PA6 P2 P 0 1 N N N 4.081 22.699 12.031 -0.317 -3.419 -1.078 PA6 4WY 12 4WY O26 O7 O 0 1 N N N 5.231 22.321 12.849 -0.462 -4.860 -0.374 O26 4WY 13 4WY O46 O8 O 0 1 N N N 4.237 22.457 10.592 -1.506 -3.160 -1.920 O46 4WY 14 4WY O36 O9 O 0 1 N N N 3.542 24.023 12.344 1.005 -3.401 -1.996 O36 4WY 15 4WY C4A C5 C 0 1 N N S -0.915 21.495 12.926 1.182 1.213 -0.038 C4A 4WY 16 4WY O14 O10 O 0 1 N N N -1.726 21.255 14.068 2.395 1.775 0.465 O14 4WY 17 4WY PA4 P3 P 0 1 N N N -2.960 22.230 14.478 3.487 2.490 -0.478 PA4 4WY 18 4WY O34 O11 O 0 1 N N N -2.329 23.562 14.308 4.778 2.885 0.399 O34 4WY 19 4WY O24 O12 O 0 1 N N N -4.111 21.898 13.622 3.891 1.561 -1.558 O24 4WY 20 4WY O44 O13 O 0 1 N N N -3.154 21.795 15.882 2.850 3.819 -1.125 O44 4WY 21 4WY C3A C6 C 0 1 N N N -1.207 20.367 11.945 -0.013 1.912 0.616 C3A 4WY 22 4WY O13 O14 O 0 1 N N N -2.582 20.465 11.499 0.027 3.307 0.312 O13 4WY 23 4WY PA3 P4 P 0 1 N N N -3.599 19.249 11.582 0.124 4.449 1.444 PA3 4WY 24 4WY O23 O15 O 0 1 N N N -3.689 19.009 13.019 1.533 4.324 2.213 O23 4WY 25 4WY O43 O16 O 0 1 N N N -4.834 19.770 10.972 0.015 5.899 0.754 O43 4WY 26 4WY O33 O17 O 0 1 N N N -2.952 18.168 10.794 -0.983 4.279 2.411 O33 4WY 27 4WY C2A C7 C 0 1 N N S -0.232 20.376 10.739 -1.312 1.310 0.078 C2A 4WY 28 4WY O12 O18 O 0 1 N N N -0.446 21.506 9.869 -1.371 1.491 -1.339 O12 4WY 29 4WY PA2 P5 P 0 1 N N N -0.913 21.434 8.353 -2.544 2.317 -2.069 PA2 4WY 30 4WY O32 O19 O 0 1 N N N 0.315 21.700 7.620 -2.629 3.674 -1.486 O32 4WY 31 4WY O42 O20 O 0 1 N N N -1.585 20.174 8.056 -2.222 2.428 -3.643 O42 4WY 32 4WY O22 O21 O 0 1 N N N -1.801 22.577 8.482 -3.947 1.554 -1.861 O22 4WY 33 4WY C1A C8 C 0 1 N N S 1.200 20.436 11.203 -1.355 -0.185 0.402 C1A 4WY 34 4WY O11 O22 O 0 1 N N N 1.929 20.536 9.984 -2.589 -0.756 -0.108 O11 4WY 35 4WY CA1 C9 C 0 1 N N N 2.984 19.687 9.968 -3.097 -1.804 0.559 CA1 4WY 36 4WY O21 O23 O 0 1 N N N 3.242 18.903 10.870 -2.530 -2.230 1.537 O21 4WY 37 4WY CB1 C10 C 0 1 N N N 3.844 19.776 8.718 -4.375 -2.449 0.088 CB1 4WY 38 4WY PB1 P6 P 0 1 N N N 3.067 18.908 7.515 -5.767 -1.850 1.100 PB1 4WY 39 4WY O51 O24 O 0 1 N N N 2.812 17.635 8.180 -5.577 -2.343 2.621 O51 4WY 40 4WY O61 O25 O 0 1 N N N 4.073 18.869 6.455 -5.804 -0.371 1.062 O61 4WY 41 4WY O71 O26 O 0 1 N N N 1.886 19.709 7.152 -7.148 -2.436 0.515 O71 4WY 42 4WY H1 H1 H 0 1 N N N 2.005 26.369 16.000 5.823 -2.841 2.285 H1 4WY 43 4WY H2 H2 H 0 1 N N N 4.621 23.596 16.089 6.341 -4.911 -0.041 H2 4WY 44 4WY H3 H3 H 0 1 N N N 0.616 23.991 16.336 5.497 -1.046 0.087 H3 4WY 45 4WY H4 H4 H 0 1 N N N 1.714 23.012 17.366 4.543 -1.648 -1.290 H4 4WY 46 4WY H5 H5 H 0 1 N N N 0.793 20.541 13.852 1.183 -0.420 1.367 H5 4WY 47 4WY H6 H6 H 0 1 N N N 1.185 22.578 11.598 -0.206 -0.745 -1.331 H6 4WY 48 4WY H7 H7 H 0 1 N N N 5.914 21.968 12.291 -0.537 -5.596 -0.997 H7 4WY 49 4WY H8 H8 H 0 1 N N N 3.318 24.064 13.266 1.814 -3.644 -1.526 H8 4WY 50 4WY H9 H9 H 0 1 N N N -1.161 22.461 12.462 1.137 1.352 -1.118 H9 4WY 51 4WY H10 H10 H 0 1 N N N -2.785 24.044 13.628 5.478 3.321 -0.105 H10 4WY 52 4WY H11 H11 H 0 1 N N N -4.002 21.375 15.970 2.563 4.475 -0.474 H11 4WY 53 4WY H12 H12 H 0 1 N N N -1.072 19.413 12.475 0.032 1.773 1.696 H12 4WY 54 4WY H13 H13 H 0 1 N N N -3.303 18.166 13.224 2.304 4.425 1.639 H13 4WY 55 4WY H14 H14 H 0 1 N N N -5.004 19.310 10.159 0.066 6.636 1.378 H14 4WY 56 4WY H15 H15 H 0 1 N N N -0.380 19.444 10.174 -2.163 1.807 0.543 H15 4WY 57 4WY H16 H16 H 0 1 N N N -1.092 19.699 7.397 -2.889 2.914 -4.147 H16 4WY 58 4WY H17 H17 H 0 1 N N N -1.414 23.330 8.050 -3.963 0.657 -2.220 H17 4WY 59 4WY H18 H18 H 0 1 N N N 1.456 19.512 11.741 -1.311 -0.323 1.483 H18 4WY 60 4WY H19 H19 H 0 1 N N N 4.837 19.344 8.913 -4.548 -2.192 -0.957 H19 4WY 61 4WY H20 H20 H 0 1 N N N 3.955 20.827 8.412 -4.293 -3.532 0.187 H20 4WY 62 4WY H21 H21 H 0 1 N N N 3.364 16.962 7.799 -5.544 -3.304 2.721 H21 4WY 63 4WY H22 H22 H 0 1 N N N 1.998 20.060 6.277 -7.933 -2.158 1.005 H22 4WY 64 # 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 4WY O61 PB1 DOUB N N 1 4WY O71 PB1 SING N N 2 4WY PB1 O51 SING N N 3 4WY PB1 CB1 SING N N 4 4WY O32 PA2 DOUB N N 5 4WY O42 PA2 SING N N 6 4WY PA2 O22 SING N N 7 4WY PA2 O12 SING N N 8 4WY CB1 CA1 SING N N 9 4WY O12 C2A SING N N 10 4WY CA1 O11 SING N N 11 4WY CA1 O21 DOUB N N 12 4WY O11 C1A SING N N 13 4WY O46 PA6 DOUB N N 14 4WY C2A C1A SING N N 15 4WY C2A C3A SING N N 16 4WY O33 PA3 DOUB N N 17 4WY O43 PA3 SING N N 18 4WY C1A C6A SING N N 19 4WY O13 PA3 SING N N 20 4WY O13 C3A SING N N 21 4WY PA3 O23 SING N N 22 4WY C3A C4A SING N N 23 4WY PA6 O36 SING N N 24 4WY PA6 O16 SING N N 25 4WY PA6 O26 SING N N 26 4WY C6A O16 SING N N 27 4WY C6A C5A SING N N 28 4WY C4A C5A SING N N 29 4WY C4A O14 SING N N 30 4WY C5A O15 SING N N 31 4WY O24 PA4 DOUB N N 32 4WY O14 PA4 SING N N 33 4WY O15 CA5 SING N N 34 4WY O34 PA4 SING N N 35 4WY PA4 O44 SING N N 36 4WY O55 PB5 DOUB N N 37 4WY CA5 O25 DOUB N N 38 4WY CA5 CB5 SING N N 39 4WY PB5 CB5 SING N N 40 4WY PB5 O65 SING N N 41 4WY PB5 O75 SING N N 42 4WY O65 H1 SING N N 43 4WY O75 H2 SING N N 44 4WY CB5 H3 SING N N 45 4WY CB5 H4 SING N N 46 4WY C5A H5 SING N N 47 4WY C6A H6 SING N N 48 4WY O26 H7 SING N N 49 4WY O36 H8 SING N N 50 4WY C4A H9 SING N N 51 4WY O34 H10 SING N N 52 4WY O44 H11 SING N N 53 4WY C3A H12 SING N N 54 4WY O23 H13 SING N N 55 4WY O43 H14 SING N N 56 4WY C2A H15 SING N N 57 4WY O42 H16 SING N N 58 4WY O22 H17 SING N N 59 4WY C1A H18 SING N N 60 4WY CB1 H19 SING N N 61 4WY CB1 H20 SING N N 62 4WY O51 H21 SING N N 63 4WY O71 H22 SING N N 64 # 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 4WY SMILES ACDLabs 12.01 "O=P(CC(=O)OC1C(OP(O)(O)=O)C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OC(=O)CP(O)(=O)O)(O)O" 4WY InChI InChI 1.03 ;InChI=1S/C10H22O26P6/c11-3(1-37(13,14)15)31-5-7(33-39(19,20)21)6(32-4(12)2-38(16,17)18)9(35-41(25,26)27)10(36-42(28,29)30)8(5)34-40(22,23)24/h5-10H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t5-,6+,7-,8-,9-,10-/m0/s1 ; 4WY InChIKey InChI 1.03 KMLKNZLYFKMCMH-COQVWMOOSA-N 4WY SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)CC(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](OC(=O)C[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O" 4WY SMILES CACTVS 3.385 "O[P](O)(=O)CC(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](OC(=O)C[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O" 4WY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(C(=O)O[C@@H]1[C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OC(=O)CP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O" 4WY SMILES "OpenEye OEToolkits" 1.9.2 "C(C(=O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OC(=O)CP(=O)(O)O)OP(=O)(O)O)P(=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 4WY "SYSTEMATIC NAME" ACDLabs 12.01 "{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)" 4WY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[2-oxidanylidene-2-[(1R,3S,4S,6S)-3-(2-phosphonoethanoyloxy)-2,4,5,6-tetraphosphonooxy-cyclohexyl]oxy-ethyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WY "Create component" 2015-06-15 RCSB 4WY "Create component" 2015-06-16 RCSB 4WY "Initial release" 2015-07-22 RCSB #