data_2OV # _chem_comp.id 2OV _chem_comp.name "(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 O18 P4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-18 _chem_comp.pdbx_modified_date 2014-03-28 _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 680.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2OV _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 4NZO _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 2OV CD5 CD5 C 0 1 Y N N -9.204 14.836 12.459 4.766 2.819 -0.382 CD5 2OV 1 2OV CE5 CE5 C 0 1 Y N N -10.164 14.447 11.530 5.796 3.413 0.323 CE5 2OV 2 2OV CZ5 CZ5 C 0 1 Y N N -9.970 14.726 10.184 6.508 2.682 1.255 CZ5 2OV 3 2OV CE7 CE7 C 0 1 Y N N -8.832 15.408 9.752 6.190 1.356 1.483 CE7 2OV 4 2OV CD7 CD7 C 0 1 Y N N -7.876 15.805 10.685 5.159 0.762 0.779 CD7 2OV 5 2OV CB5 CB5 C 0 1 Y N N -8.054 15.505 12.038 4.444 1.495 -0.149 CB5 2OV 6 2OV CA5 CA5 C 0 1 N N N -7.111 15.901 12.982 3.320 0.847 -0.917 CA5 2OV 7 2OV O15 O15 O 0 1 N N N -7.677 16.941 13.776 2.096 1.011 -0.198 O15 2OV 8 2OV C5 C5 C 0 1 N N N -6.751 17.475 14.736 0.961 0.429 -0.843 C5 2OV 9 2OV C6 C6 C 0 1 N N R -7.219 17.068 16.147 -0.295 1.225 -0.482 C6 2OV 10 2OV O16 O16 O 0 1 N N N -6.976 15.646 16.333 -0.142 2.578 -0.916 O16 2OV 11 2OV PA6 PA6 P 0 1 N N N -8.117 14.575 16.794 -0.188 3.833 0.093 PA6 2OV 12 2OV O36 O36 O 0 1 N N N -8.209 13.550 15.550 -1.449 3.798 0.866 O36 2OV 13 2OV O46 O46 O 0 1 N N N -9.410 15.271 16.924 1.063 3.756 1.103 O46 2OV 14 2OV O26 O26 O 0 1 N N N -7.593 13.823 17.956 -0.113 5.202 -0.751 O26 2OV 15 2OV C1 C1 C 0 1 N N R -6.480 17.824 17.259 -1.510 0.603 -1.173 C1 2OV 16 2OV O11 O11 O 0 1 N N N -7.151 17.499 18.492 -2.682 1.346 -0.836 O11 2OV 17 2OV PA1 PA1 P 0 1 N N N -6.390 17.027 19.823 -3.602 2.079 -1.935 PA1 2OV 18 2OV O41 O41 O 0 1 N N N -7.467 17.022 20.831 -4.900 2.705 -1.217 O41 2OV 19 2OV O31 O31 O 0 1 N N N -5.336 18.051 19.984 -2.760 3.255 -2.642 O31 2OV 20 2OV O21 O21 O 0 1 N N N -5.905 15.680 19.433 -4.029 1.096 -2.956 O21 2OV 21 2OV C4 C4 C 0 1 N N S -6.693 18.990 14.549 0.797 -1.020 -0.379 C4 2OV 22 2OV O14 O14 O 0 1 N N N -6.108 19.318 13.260 1.970 -1.763 -0.717 O14 2OV 23 2OV PA4 PA4 P 0 1 N N N -6.817 20.227 12.130 2.890 -2.496 0.383 PA4 2OV 24 2OV O44 O44 O 0 1 N N N -7.428 19.152 11.289 3.317 -1.513 1.403 O44 2OV 25 2OV O34 O34 O 0 1 N N N -7.740 21.143 12.800 2.048 -3.672 1.089 O34 2OV 26 2OV O24 O24 O 0 1 N N N -5.652 20.907 11.533 4.188 -3.122 -0.335 O24 2OV 27 2OV C3 C3 C 0 1 N N S -5.804 19.576 15.616 -0.418 -1.642 -1.070 C3 2OV 28 2OV O13 O13 O 0 1 N N N -5.506 20.980 15.250 -0.571 -2.995 -0.636 O13 2OV 29 2OV PA3 PA3 P 0 1 N N N -4.157 21.509 14.420 -0.524 -4.250 -1.645 PA3 2OV 30 2OV O43 O43 O 0 1 N N N -4.497 22.925 14.184 -0.599 -5.619 -0.801 O43 2OV 31 2OV O33 O33 O 0 1 N N N -3.167 21.235 15.457 -1.775 -4.172 -2.655 O33 2OV 32 2OV O23 O23 O 0 1 N N N -3.836 20.928 13.117 0.737 -4.215 -2.418 O23 2OV 33 2OV C2 C2 C 0 1 N N N -6.486 19.341 16.993 -1.673 -0.846 -0.709 C2 2OV 34 2OV O12 O12 O 0 1 N N N -7.863 19.797 17.027 -1.864 -0.874 0.707 O12 2OV 35 2OV CA2 CA2 C 0 1 N N N -8.267 20.187 18.332 -3.233 -0.794 1.111 CA2 2OV 36 2OV CB2 CB2 C 0 1 Y N N -9.653 19.938 18.411 -3.315 -0.832 2.615 CB2 2OV 37 2OV CD2 CD2 C 0 1 Y N N -10.551 20.969 18.117 -3.427 -2.044 3.271 CD2 2OV 38 2OV CE2 CE2 C 0 1 Y N N -11.927 20.754 18.195 -3.503 -2.078 4.651 CE2 2OV 39 2OV CZ CZ C 0 1 Y N N -12.423 19.507 18.573 -3.467 -0.901 5.375 CZ 2OV 40 2OV CE1 CE1 C 0 1 Y N N -11.537 18.475 18.876 -3.355 0.311 4.719 CE1 2OV 41 2OV CD1 CD1 C 0 1 Y N N -10.157 18.687 18.795 -3.274 0.345 3.339 CD1 2OV 42 2OV H1 H1 H 0 1 N N N -9.349 14.620 13.507 4.210 3.390 -1.110 H1 2OV 43 2OV H2 H2 H 0 1 N N N -11.055 13.931 11.854 6.045 4.449 0.144 H2 2OV 44 2OV H3 H3 H 0 1 N N N -10.709 14.411 9.462 7.313 3.146 1.805 H3 2OV 45 2OV H4 H4 H 0 1 N N N -8.693 15.626 8.703 6.746 0.784 2.211 H4 2OV 46 2OV H5 H5 H 0 1 N N N -6.998 16.344 10.362 4.911 -0.274 0.957 H5 2OV 47 2OV H6 H6 H 0 1 N N N -6.846 15.047 13.623 3.232 1.316 -1.897 H6 2OV 48 2OV H7 H7 H 0 1 N N N -6.209 16.272 12.473 3.530 -0.216 -1.040 H7 2OV 49 2OV H8 H8 H 0 1 N N N -5.748 17.058 14.565 1.107 0.450 -1.923 H8 2OV 50 2OV H9 H9 H 0 1 N N N -8.296 17.276 16.234 -0.440 1.204 0.598 H9 2OV 51 2OV H10 H10 H 0 1 N N N -10.005 14.963 16.251 1.925 3.774 0.664 H10 2OV 52 2OV H11 H11 H 0 1 N N N -7.434 12.921 17.704 -0.136 6.001 -0.206 H11 2OV 53 2OV H12 H12 H 0 1 N N N -5.437 17.475 17.293 -1.364 0.624 -2.253 H12 2OV 54 2OV H13 H13 H 0 1 N N N -7.675 16.126 21.068 -5.501 3.163 -1.821 H13 2OV 55 2OV H14 H14 H 0 1 N N N -4.487 17.664 19.804 -2.448 3.937 -2.031 H14 2OV 56 2OV H15 H15 H 0 1 N N N -7.706 19.411 14.634 0.652 -1.041 0.701 H15 2OV 57 2OV H16 H16 H 0 1 N N N -8.634 20.903 12.588 1.736 -4.354 0.479 H16 2OV 58 2OV H17 H17 H 0 1 N N N -4.936 20.916 12.157 4.789 -3.580 0.269 H17 2OV 59 2OV H18 H18 H 0 1 N N N -4.859 19.012 15.617 -0.272 -1.621 -2.150 H18 2OV 60 2OV H19 H19 H 0 1 N N N -4.427 23.118 13.256 -0.576 -6.418 -1.346 H19 2OV 61 2OV H20 H20 H 0 1 N N N -2.464 20.710 15.093 -2.637 -4.191 -2.216 H20 2OV 62 2OV H21 H21 H 0 1 N N N -5.897 19.845 17.773 -2.539 -1.289 -1.201 H21 2OV 63 2OV H22 H22 H 0 1 N N N -7.731 19.596 19.089 -3.665 0.137 0.746 H22 2OV 64 2OV H23 H23 H 0 1 N N N -8.063 21.256 18.490 -3.783 -1.638 0.696 H23 2OV 65 2OV H24 H24 H 0 1 N N N -10.176 21.939 17.827 -3.455 -2.963 2.706 H24 2OV 66 2OV H25 H25 H 0 1 N N N -12.611 21.557 17.962 -3.591 -3.025 5.163 H25 2OV 67 2OV H26 H26 H 0 1 N N N -13.489 19.342 18.631 -3.527 -0.928 6.453 H26 2OV 68 2OV H27 H27 H 0 1 N N N -11.917 17.509 19.174 -3.327 1.230 5.284 H27 2OV 69 2OV H28 H28 H 0 1 N N N -9.476 17.883 19.030 -3.182 1.291 2.827 H28 2OV 70 # 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 2OV CE7 CZ5 DOUB Y N 1 2OV CE7 CD7 SING Y N 2 2OV CZ5 CE5 SING Y N 3 2OV CD7 CB5 DOUB Y N 4 2OV O44 PA4 DOUB N N 5 2OV CE5 CD5 DOUB Y N 6 2OV O24 PA4 SING N N 7 2OV CB5 CD5 SING Y N 8 2OV CB5 CA5 SING N N 9 2OV PA4 O34 SING N N 10 2OV PA4 O14 SING N N 11 2OV CA5 O15 SING N N 12 2OV O23 PA3 DOUB N N 13 2OV O14 C4 SING N N 14 2OV O15 C5 SING N N 15 2OV O43 PA3 SING N N 16 2OV PA3 O13 SING N N 17 2OV PA3 O33 SING N N 18 2OV C4 C5 SING N N 19 2OV C4 C3 SING N N 20 2OV C5 C6 SING N N 21 2OV O13 C3 SING N N 22 2OV O36 PA6 DOUB N N 23 2OV C3 C2 SING N N 24 2OV C6 O16 SING N N 25 2OV C6 C1 SING N N 26 2OV O16 PA6 SING N N 27 2OV PA6 O46 SING N N 28 2OV PA6 O26 SING N N 29 2OV C2 O12 SING N N 30 2OV C2 C1 SING N N 31 2OV O12 CA2 SING N N 32 2OV C1 O11 SING N N 33 2OV CD2 CE2 DOUB Y N 34 2OV CD2 CB2 SING Y N 35 2OV CE2 CZ SING Y N 36 2OV CA2 CB2 SING N N 37 2OV CB2 CD1 DOUB Y N 38 2OV O11 PA1 SING N N 39 2OV CZ CE1 DOUB Y N 40 2OV CD1 CE1 SING Y N 41 2OV O21 PA1 DOUB N N 42 2OV PA1 O31 SING N N 43 2OV PA1 O41 SING N N 44 2OV CD5 H1 SING N N 45 2OV CE5 H2 SING N N 46 2OV CZ5 H3 SING N N 47 2OV CE7 H4 SING N N 48 2OV CD7 H5 SING N N 49 2OV CA5 H6 SING N N 50 2OV CA5 H7 SING N N 51 2OV C5 H8 SING N N 52 2OV C6 H9 SING N N 53 2OV O46 H10 SING N N 54 2OV O26 H11 SING N N 55 2OV C1 H12 SING N N 56 2OV O41 H13 SING N N 57 2OV O31 H14 SING N N 58 2OV C4 H15 SING N N 59 2OV O34 H16 SING N N 60 2OV O24 H17 SING N N 61 2OV C3 H18 SING N N 62 2OV O43 H19 SING N N 63 2OV O33 H20 SING N N 64 2OV C2 H21 SING N N 65 2OV CA2 H22 SING N N 66 2OV CA2 H23 SING N N 67 2OV CD2 H24 SING N N 68 2OV CE2 H25 SING N N 69 2OV CZ H26 SING N N 70 2OV CE1 H27 SING N N 71 2OV CD1 H28 SING N N 72 # 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 2OV SMILES ACDLabs 12.01 "O=P(O)(O)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O" 2OV InChI InChI 1.03 "InChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+" 2OV InChIKey InChI 1.03 ZTUVPCVFCISGDF-YUNYCSSDSA-N 2OV SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](OCc3ccccc3)[C@H]1O[P](O)(O)=O" 2OV SMILES CACTVS 3.385 "O[P](O)(=O)O[CH]1[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc3ccccc3)[CH]1O[P](O)(O)=O" 2OV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=O)(O)O" 2OV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=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 2OV "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]" 2OV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R,3S,4S,6R)-2,5-bis(phenylmethoxy)-3,4,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2OV "Create component" 2013-12-18 RCSB 2OV "Other modification" 2014-03-26 RCSB 2OV "Initial release" 2014-04-02 RCSB #