data_DB4 # _chem_comp.id DB4 _chem_comp.name "(2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H32 O16 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-03 _chem_comp.pdbx_modified_date 2014-03-14 _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 554.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DB4 _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 4MXP _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 DB4 O10 O10 O 0 1 N N N -39.370 0.506 -14.751 -7.797 -1.931 0.734 O10 DB4 1 DB4 C14 C14 C 0 1 N N N -40.180 1.394 -14.775 -7.623 -0.969 0.025 C14 DB4 2 DB4 C15 C15 C 0 1 N N N -40.877 1.818 -16.036 -8.803 -0.269 -0.598 C15 DB4 3 DB4 C16 C16 C 0 1 N N N -41.304 0.590 -16.812 -10.095 -0.972 -0.175 C16 DB4 4 DB4 C17 C17 C 0 1 N N N -42.450 -0.103 -16.128 -11.293 -0.261 -0.807 C17 DB4 5 DB4 O9 O9 O 0 1 N N N -40.456 2.056 -13.559 -6.379 -0.519 -0.204 O9 DB4 6 DB4 C9 C9 C 0 1 N N N -39.700 1.764 -12.406 -5.291 -1.239 0.434 C9 DB4 7 DB4 C8 C8 C 0 1 N N R -39.336 3.074 -11.750 -3.959 -0.585 0.059 C8 DB4 8 DB4 O7 O7 O 0 1 N N N -40.541 3.811 -11.480 -3.907 0.757 0.610 O7 DB4 9 DB4 C10 C10 C 0 1 N N N -40.519 5.272 -11.561 -4.377 1.751 -0.160 C10 DB4 10 DB4 O8 O8 O 0 1 N N N -39.472 5.885 -11.764 -4.818 1.507 -1.258 O8 DB4 11 DB4 C11 C11 C 0 1 N N N -41.817 6.024 -11.382 -4.355 3.170 0.345 C11 DB4 12 DB4 C12 C12 C 0 1 N N N -41.614 7.188 -10.415 -4.944 4.099 -0.719 C12 DB4 13 DB4 C13 C13 C 0 1 N N N -42.915 7.898 -10.089 -4.922 5.540 -0.207 C13 DB4 14 DB4 C7 C7 C 0 1 N N N -38.635 2.778 -10.447 -2.806 -1.415 0.627 C7 DB4 15 DB4 O13 O13 O 0 1 N N N -39.475 1.993 -9.609 -1.562 -0.872 0.181 O13 DB4 16 DB4 P1 P1 P 0 1 N N N -39.641 2.263 -8.050 -0.135 -1.496 0.588 P1 DB4 17 DB4 O11 O11 O 0 1 N N N -39.930 3.710 -7.741 -0.034 -1.575 2.062 O11 DB4 18 DB4 O12 O12 O 0 1 N N N -40.480 1.177 -7.470 0.002 -2.973 -0.039 O12 DB4 19 DB4 O1 O1 O 0 1 N N N -38.122 2.090 -7.502 1.043 -0.559 0.018 O1 DB4 20 DB4 C1 C1 C 0 1 N N N -37.484 0.812 -7.597 2.425 -0.788 0.301 C1 DB4 21 DB4 C2 C2 C 0 1 N N R -37.672 -0.027 -6.338 3.008 0.432 1.017 C2 DB4 22 DB4 O2 O2 O 0 1 N N N -37.196 0.714 -5.202 2.877 1.583 0.181 O2 DB4 23 DB4 C3 C3 C 0 1 N N S -36.953 -1.367 -6.511 4.487 0.187 1.320 C3 DB4 24 DB4 O3 O3 O 0 1 N N N -37.170 -2.166 -5.341 5.031 1.326 1.990 O3 DB4 25 DB4 C4 C4 C 0 1 N N N -35.450 -1.124 -6.755 5.244 -0.045 0.011 C4 DB4 26 DB4 O4 O4 O 0 1 N N N -34.761 -2.363 -6.855 6.626 -0.274 0.294 O4 DB4 27 DB4 P4 P4 P 0 1 N N N -33.908 -2.893 -5.553 7.805 0.663 -0.276 P4 DB4 28 DB4 O43 O43 O 0 1 N N N -32.715 -2.000 -5.431 9.231 0.038 0.131 O43 DB4 29 DB4 O42 O42 O 0 1 N N N -33.581 -4.318 -5.954 7.703 0.742 -1.751 O42 DB4 30 DB4 O41 O41 O 0 1 N N N -34.821 -2.793 -4.378 7.667 2.140 0.350 O41 DB4 31 DB4 C5 C5 C 0 1 N N R -35.231 -0.293 -7.988 4.662 -1.265 -0.706 C5 DB4 32 DB4 O5 O5 O 0 1 N N N -33.847 0.062 -8.150 5.369 -1.481 -1.929 O5 DB4 33 DB4 C6 C6 C 0 1 N N R -35.982 1.016 -7.876 3.182 -1.020 -1.009 C6 DB4 34 DB4 O6 O6 O 0 1 N N N -35.761 1.717 -9.106 2.638 -2.159 -1.679 O6 DB4 35 DB4 H1 H1 H 0 1 N N N -40.191 2.420 -16.650 -8.828 0.769 -0.264 H1 DB4 36 DB4 H2 H2 H 0 1 N N N -41.763 2.418 -15.782 -8.712 -0.299 -1.684 H2 DB4 37 DB4 H3 H3 H 0 1 N N N -40.454 -0.104 -16.884 -10.070 -2.009 -0.509 H3 DB4 38 DB4 H4 H4 H 0 1 N N N -41.617 0.893 -17.822 -10.186 -0.942 0.911 H4 DB4 39 DB4 H5 H5 H 0 1 N N N -42.742 -0.990 -16.709 -12.213 -0.762 -0.506 H5 DB4 40 DB4 H6 H6 H 0 1 N N N -42.142 -0.411 -15.118 -11.318 0.776 -0.473 H6 DB4 41 DB4 H7 H7 H 0 1 N N N -43.305 0.586 -16.056 -11.202 -0.291 -1.893 H7 DB4 42 DB4 H8 H8 H 0 1 N N N -40.295 1.151 -11.713 -5.419 -1.208 1.516 H8 DB4 43 DB4 H9 H9 H 0 1 N N N -38.786 1.219 -12.685 -5.294 -2.276 0.097 H9 DB4 44 DB4 H10 H10 H 0 1 N N N -38.668 3.647 -12.410 -3.871 -0.536 -1.026 H10 DB4 45 DB4 H11 H11 H 0 1 N N N -42.151 6.412 -12.356 -4.948 3.241 1.257 H11 DB4 46 DB4 H12 H12 H 0 1 N N N -42.580 5.343 -10.978 -3.327 3.465 0.555 H12 DB4 47 DB4 H13 H13 H 0 1 N N N -41.178 6.801 -9.482 -4.351 4.029 -1.631 H13 DB4 48 DB4 H14 H14 H 0 1 N N N -40.921 7.910 -10.871 -5.972 3.804 -0.930 H14 DB4 49 DB4 H15 H15 H 0 1 N N N -42.717 8.725 -9.392 -5.515 5.611 0.705 H15 DB4 50 DB4 H16 H16 H 0 1 N N N -43.357 8.296 -11.014 -3.894 5.835 0.004 H16 DB4 51 DB4 H17 H17 H 0 1 N N N -43.614 7.187 -9.625 -5.341 6.202 -0.965 H17 DB4 52 DB4 H18 H18 H 0 1 N N N -37.706 2.226 -10.651 -2.843 -1.391 1.716 H18 DB4 53 DB4 H19 H19 H 0 1 N N N -38.396 3.724 -9.939 -2.896 -2.446 0.284 H19 DB4 54 DB4 H20 H20 H 0 1 N N N -41.159 1.557 -6.925 -0.055 -2.997 -1.004 H20 DB4 55 DB4 H21 H21 H 0 1 N N N -37.911 0.255 -8.444 2.525 -1.666 0.938 H21 DB4 56 DB4 H22 H22 H 0 1 N N N -38.747 -0.229 -6.217 2.468 0.597 1.950 H22 DB4 57 DB4 H23 H23 H 0 1 N N N -37.311 0.195 -4.414 3.226 2.395 0.573 H23 DB4 58 DB4 H24 H24 H 0 1 N N N -37.370 -1.876 -7.393 4.587 -0.692 1.958 H24 DB4 59 DB4 H25 H25 H 0 1 N N N -38.102 -2.299 -5.216 4.599 1.532 2.829 H25 DB4 60 DB4 H26 H26 H 0 1 N N N -35.060 -0.563 -5.893 5.144 0.833 -0.627 H26 DB4 61 DB4 H27 H27 H 0 1 N N N -31.928 -2.493 -5.632 9.989 0.552 -0.180 H27 DB4 62 DB4 H28 H28 H 0 1 N N N -35.046 -3.665 -4.076 7.724 2.164 1.316 H28 DB4 63 DB4 H29 H29 H 0 1 N N N -35.590 -0.844 -8.870 4.761 -2.143 -0.068 H29 DB4 64 DB4 H30 H30 H 0 1 N N N -33.324 -0.727 -8.226 5.052 -2.240 -2.437 H30 DB4 65 DB4 H31 H31 H 0 1 N N N -35.555 1.592 -7.042 3.082 -0.141 -1.647 H31 DB4 66 DB4 H32 H32 H 0 1 N N N -36.216 2.550 -9.082 3.070 -2.365 -2.518 H32 DB4 67 # 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 DB4 C16 C17 SING N N 1 DB4 C16 C15 SING N N 2 DB4 C15 C14 SING N N 3 DB4 C14 O10 DOUB N N 4 DB4 C14 O9 SING N N 5 DB4 O9 C9 SING N N 6 DB4 C9 C8 SING N N 7 DB4 O8 C10 DOUB N N 8 DB4 C8 O7 SING N N 9 DB4 C8 C7 SING N N 10 DB4 C10 O7 SING N N 11 DB4 C10 C11 SING N N 12 DB4 C11 C12 SING N N 13 DB4 C7 O13 SING N N 14 DB4 C12 C13 SING N N 15 DB4 O13 P1 SING N N 16 DB4 O6 C6 SING N N 17 DB4 O5 C5 SING N N 18 DB4 P1 O11 DOUB N N 19 DB4 P1 O1 SING N N 20 DB4 P1 O12 SING N N 21 DB4 C5 C6 SING N N 22 DB4 C5 C4 SING N N 23 DB4 C6 C1 SING N N 24 DB4 C1 O1 SING N N 25 DB4 C1 C2 SING N N 26 DB4 O4 C4 SING N N 27 DB4 O4 P4 SING N N 28 DB4 C4 C3 SING N N 29 DB4 C3 C2 SING N N 30 DB4 C3 O3 SING N N 31 DB4 C2 O2 SING N N 32 DB4 O42 P4 DOUB N N 33 DB4 P4 O43 SING N N 34 DB4 P4 O41 SING N N 35 DB4 C15 H1 SING N N 36 DB4 C15 H2 SING N N 37 DB4 C16 H3 SING N N 38 DB4 C16 H4 SING N N 39 DB4 C17 H5 SING N N 40 DB4 C17 H6 SING N N 41 DB4 C17 H7 SING N N 42 DB4 C9 H8 SING N N 43 DB4 C9 H9 SING N N 44 DB4 C8 H10 SING N N 45 DB4 C11 H11 SING N N 46 DB4 C11 H12 SING N N 47 DB4 C12 H13 SING N N 48 DB4 C12 H14 SING N N 49 DB4 C13 H15 SING N N 50 DB4 C13 H16 SING N N 51 DB4 C13 H17 SING N N 52 DB4 C7 H18 SING N N 53 DB4 C7 H19 SING N N 54 DB4 O12 H20 SING N N 55 DB4 C1 H21 SING N N 56 DB4 C2 H22 SING N N 57 DB4 O2 H23 SING N N 58 DB4 C3 H24 SING N N 59 DB4 O3 H25 SING N N 60 DB4 C4 H26 SING N N 61 DB4 O43 H27 SING N N 62 DB4 O41 H28 SING N N 63 DB4 C5 H29 SING N N 64 DB4 O5 H30 SING N N 65 DB4 C6 H31 SING N N 66 DB4 O6 H32 SING N N 67 # 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 DB4 SMILES ACDLabs 12.01 "O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCC" DB4 InChI InChI 1.03 "InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)16(13(21)15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13+,14-,15-,16+,17+/m1/s1" DB4 InChIKey InChI 1.03 GZEWZLHSHLUSGP-HDIZFQRBSA-N DB4 SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCC" DB4 SMILES CACTVS 3.385 "CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCC" DB4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCC" DB4 SMILES "OpenEye OEToolkits" 1.7.6 "CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCC" # 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 DB4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate" DB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2-butanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DB4 "Create component" 2013-10-03 RCSB DB4 "Initial release" 2014-03-19 RCSB #