data_2WD # _chem_comp.id 2WD _chem_comp.name "(1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H30 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-29 _chem_comp.pdbx_modified_date 2014-05-09 _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 278.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WD _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 4OGQ _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 2WD C1 C1 C 0 1 N N N -64.986 86.805 29.365 1.124 2.188 -1.349 C1 2WD 1 2WD C2 C2 C 0 1 N N S -63.778 86.023 28.898 1.258 1.759 0.113 C2 2WD 2 2WD C3 C3 C 0 1 N N N -63.335 86.517 27.537 -0.122 1.761 0.774 C3 2WD 3 2WD O11 O11 O 0 1 N N N -66.067 85.910 29.517 0.176 1.346 -2.007 O11 2WD 4 2WD C21 C21 C 0 1 N N R -62.399 87.377 30.321 3.241 0.418 0.239 C21 2WD 5 2WD O21 O21 O 0 1 N N N -62.722 86.096 29.832 1.814 0.444 0.175 O21 2WD 6 2WD C22 C22 C 0 1 N N N -60.945 87.393 30.737 3.734 -1.018 0.051 C22 2WD 7 2WD O22 O22 O 0 1 N N N -63.187 87.689 31.446 3.670 0.906 1.512 O22 2WD 8 2WD C23 C23 C 0 1 N N N -60.094 86.461 29.903 5.263 -1.029 -0.006 C23 2WD 9 2WD C24 C24 C 0 1 N N N -58.638 86.477 30.317 5.757 -2.465 -0.194 C24 2WD 10 2WD C25 C25 C 0 1 N N N -57.909 87.705 29.816 7.286 -2.476 -0.250 C25 2WD 11 2WD C31 C31 C 0 1 N N R -61.388 86.861 26.235 -2.336 0.872 0.554 C31 2WD 12 2WD O31 O31 O 0 1 N N N -61.929 86.492 27.478 -1.013 0.939 0.019 O31 2WD 13 2WD C32 C32 C 0 1 N N N -59.897 87.050 26.399 -3.127 -0.216 -0.176 C32 2WD 14 2WD O32 O32 O 0 1 N N N -61.965 88.073 25.815 -2.986 2.132 0.377 O32 2WD 15 2WD C33 C33 C 0 1 N N N -59.229 87.603 25.159 -4.501 -0.373 0.479 C33 2WD 16 2WD C34 C34 C 0 1 N N N -57.784 87.972 25.420 -5.292 -1.461 -0.251 C34 2WD 17 2WD C35 C35 C 0 1 N N N -57.111 88.582 24.210 -6.666 -1.618 0.403 C35 2WD 18 2WD C36 C36 C 0 1 N N N -55.612 88.383 24.237 -7.457 -2.706 -0.326 C36 2WD 19 2WD H1 H1 H 0 1 N N N -64.766 87.288 30.328 0.784 3.223 -1.395 H1 2WD 20 2WD H2 H2 H 0 1 N N N -65.242 87.573 28.620 2.092 2.101 -1.844 H2 2WD 21 2WD H3 H3 H 0 1 N N N -64.084 84.972 28.787 1.913 2.455 0.637 H3 2WD 22 2WD H4 H4 H 0 1 N N N -63.693 87.546 27.383 -0.039 1.372 1.789 H4 2WD 23 2WD H5 H5 H 0 1 N N N -63.749 85.864 26.755 -0.507 2.780 0.807 H5 2WD 24 2WD H6 H6 H 0 1 N N N -66.835 86.387 29.810 0.039 1.561 -2.940 H6 2WD 25 2WD H7 H7 H 0 1 N N N -62.548 88.131 29.534 3.652 1.050 -0.549 H7 2WD 26 2WD H8 H8 H 0 1 N N N -60.876 87.086 31.791 3.397 -1.630 0.887 H8 2WD 27 2WD H9 H9 H 0 1 N N N -60.558 88.417 30.628 3.334 -1.420 -0.880 H9 2WD 28 2WD H10 H10 H 0 1 N N N -62.958 88.554 31.764 3.341 0.391 2.262 H10 2WD 29 2WD H11 H11 H 0 1 N N N -60.164 86.768 28.849 5.601 -0.416 -0.842 H11 2WD 30 2WD H12 H12 H 0 1 N N N -60.481 85.437 30.013 5.664 -0.626 0.925 H12 2WD 31 2WD H13 H13 H 0 1 N N N -58.145 85.582 29.909 5.419 -3.077 0.642 H13 2WD 32 2WD H14 H14 H 0 1 N N N -58.583 86.457 31.415 5.356 -2.867 -1.125 H14 2WD 33 2WD H15 H15 H 0 1 N N N -56.859 87.668 30.143 7.637 -3.499 -0.385 H15 2WD 34 2WD H16 H16 H 0 1 N N N -57.950 87.733 28.717 7.623 -1.863 -1.087 H16 2WD 35 2WD H17 H17 H 0 1 N N N -58.388 88.607 30.224 7.686 -2.073 0.680 H17 2WD 36 2WD H18 H18 H 0 1 N N N -61.567 86.073 25.489 -2.287 0.634 1.617 H18 2WD 37 2WD H19 H19 H 0 1 N N N -59.444 86.076 26.635 -3.253 0.066 -1.221 H19 2WD 38 2WD H20 H20 H 0 1 N N N -59.722 87.747 27.232 -2.586 -1.160 -0.116 H20 2WD 39 2WD H21 H21 H 0 1 N N N -62.902 87.959 25.711 -3.065 2.408 -0.546 H21 2WD 40 2WD H22 H22 H 0 1 N N N -59.773 88.501 24.831 -4.376 -0.655 1.524 H22 2WD 41 2WD H23 H23 H 0 1 N N N -59.265 86.842 24.365 -5.042 0.571 0.419 H23 2WD 42 2WD H24 H24 H 0 1 N N N -57.235 87.063 25.708 -5.417 -1.179 -1.297 H24 2WD 43 2WD H25 H25 H 0 1 N N N -57.750 88.698 26.246 -4.751 -2.405 -0.191 H25 2WD 44 2WD H26 H26 H 0 1 N N N -57.326 89.661 24.190 -6.541 -1.900 1.449 H26 2WD 45 2WD H27 H27 H 0 1 N N N -57.516 88.110 23.303 -7.207 -0.674 0.344 H27 2WD 46 2WD H28 H28 H 0 1 N N N -55.165 88.840 23.342 -7.582 -2.425 -1.372 H28 2WD 47 2WD H29 H29 H 0 1 N N N -55.195 88.857 25.138 -6.916 -3.650 -0.267 H29 2WD 48 2WD H30 H30 H 0 1 N N N -55.385 87.307 24.251 -8.436 -2.818 0.140 H30 2WD 49 # 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 2WD C35 C36 SING N N 1 2WD C35 C34 SING N N 2 2WD C33 C34 SING N N 3 2WD C33 C32 SING N N 4 2WD O32 C31 SING N N 5 2WD C31 C32 SING N N 6 2WD C31 O31 SING N N 7 2WD O31 C3 SING N N 8 2WD C3 C2 SING N N 9 2WD C2 C1 SING N N 10 2WD C2 O21 SING N N 11 2WD C1 O11 SING N N 12 2WD C25 C24 SING N N 13 2WD O21 C21 SING N N 14 2WD C23 C24 SING N N 15 2WD C23 C22 SING N N 16 2WD C21 C22 SING N N 17 2WD C21 O22 SING N N 18 2WD C1 H1 SING N N 19 2WD C1 H2 SING N N 20 2WD C2 H3 SING N N 21 2WD C3 H4 SING N N 22 2WD C3 H5 SING N N 23 2WD O11 H6 SING N N 24 2WD C21 H7 SING N N 25 2WD C22 H8 SING N N 26 2WD C22 H9 SING N N 27 2WD O22 H10 SING N N 28 2WD C23 H11 SING N N 29 2WD C23 H12 SING N N 30 2WD C24 H13 SING N N 31 2WD C24 H14 SING N N 32 2WD C25 H15 SING N N 33 2WD C25 H16 SING N N 34 2WD C25 H17 SING N N 35 2WD C31 H18 SING N N 36 2WD C32 H19 SING N N 37 2WD C32 H20 SING N N 38 2WD O32 H21 SING N N 39 2WD C33 H22 SING N N 40 2WD C33 H23 SING N N 41 2WD C34 H24 SING N N 42 2WD C34 H25 SING N N 43 2WD C35 H26 SING N N 44 2WD C35 H27 SING N N 45 2WD C36 H28 SING N N 46 2WD C36 H29 SING N N 47 2WD C36 H30 SING N N 48 # 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 2WD SMILES ACDLabs 12.01 "OC(OC(COC(O)CCCCC)CO)CCCC" 2WD InChI InChI 1.03 "InChI=1S/C14H30O5/c1-3-5-7-9-13(16)18-11-12(10-15)19-14(17)8-6-4-2/h12-17H,3-11H2,1-2H3/t12-,13+,14+/m0/s1" 2WD InChIKey InChI 1.03 GKBWBGWQSQJUDA-BFHYXJOUSA-N 2WD SMILES_CANONICAL CACTVS 3.385 "CCCCC[C@H](O)OC[C@H](CO)O[C@@H](O)CCCC" 2WD SMILES CACTVS 3.385 "CCCCC[CH](O)OC[CH](CO)O[CH](O)CCCC" 2WD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCC[C@H](O)OC[C@H](CO)O[C@H](CCCC)O" 2WD SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC(O)OCC(CO)OC(CCCC)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 2WD "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol" 2WD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-1-[(2S)-3-oxidanyl-2-[(1R)-1-oxidanylpentoxy]propoxy]hexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2WD "Create component" 2014-01-29 RCSB 2WD "Initial release" 2014-05-14 RCSB #