data_C63 # _chem_comp.id C63 _chem_comp.name "(2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H43 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-16 _chem_comp.pdbx_modified_date 2024-09-27 _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 394.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C63 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4OUK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 C63 P5 P5 P 0 1 N N N N N N -28.065 -4.871 -38.034 3.710 -1.492 0.231 P5 C63 1 C63 O11 O11 O 0 1 N N N N N N -27.242 -6.071 -37.890 3.935 -1.610 1.689 O11 C63 2 C63 C6 C6 C 0 1 N N N N N N -28.969 -4.787 -39.587 4.838 -0.235 -0.457 C6 C63 3 C63 C7 C7 C 0 1 N N N N N N -29.836 -5.999 -39.731 6.280 -0.588 -0.088 C7 C63 4 C63 C8 C8 C 0 1 N N N N N N -31.000 -5.734 -40.658 7.227 0.467 -0.666 C8 C63 5 C63 C9 C9 C 0 1 N N N N N N -30.614 -5.935 -42.104 8.669 0.114 -0.297 C9 C63 6 C63 C10 C10 C 0 1 N N N N N N -29.629 -4.899 -42.540 9.616 1.168 -0.874 C10 C63 7 C63 O4 O4 O 0 1 N N N N N N -27.238 -3.522 -37.939 2.186 -1.053 -0.043 O4 C63 8 C63 C3 C3 C 0 1 N N N N N N -26.734 -3.090 -39.196 1.064 -1.777 0.465 C3 C63 9 C63 C2 C2 C 0 1 N N R N N N -27.713 -2.253 -40.038 -0.230 -1.092 0.020 C2 C63 10 C63 O13 O13 O 0 1 N N N N N N -27.546 -2.481 -41.453 -0.313 0.203 0.618 O13 C63 11 C63 C14 C14 C 0 1 N N N N N N -27.558 -1.309 -42.282 -1.025 1.162 -0.167 C14 C63 12 C63 C15 C15 C 0 1 N N N N N N -26.149 -0.753 -42.535 -1.051 2.504 0.567 C15 C63 13 C63 C16 C16 C 0 1 N N N N N N -25.466 -1.417 -43.727 -1.813 3.530 -0.274 C16 C63 14 C63 C17 C17 C 0 1 N N N N N N -23.939 -1.379 -43.657 -1.839 4.872 0.460 C17 C63 15 C63 C1 C1 C 0 1 N N N N N N -27.517 -0.768 -39.743 -1.430 -1.934 0.457 C1 C63 16 C63 O20 O20 O 0 1 N N N N N N -28.165 0.063 -40.721 -2.631 -1.356 -0.058 O20 C63 17 C63 C21 C21 C 0 1 N N N N N N -28.821 1.202 -40.129 -3.817 -2.069 0.295 C21 C63 18 C63 C22 C22 C 0 1 N N N N N N -29.610 2.040 -41.151 -5.034 -1.365 -0.307 C22 C63 19 C63 C23 C23 C 0 1 N N N N N N -30.035 1.285 -42.407 -6.305 -2.129 0.070 C23 C63 20 C63 C24 C24 C 0 1 N N N N N N -30.318 2.216 -43.594 -7.522 -1.424 -0.532 C24 C63 21 C63 C25 C25 C 0 1 N N N N N N -29.280 2.022 -44.706 -8.793 -2.188 -0.154 C25 C63 22 C63 C26 C26 C 0 1 N N N N N N -29.802 1.250 -45.900 -10.010 -1.483 -0.756 C26 C63 23 C63 H2 H2 H 0 1 N N N N N N -28.256 -4.746 -40.424 4.736 -0.211 -1.542 H2 C63 24 C63 H3 H3 H 0 1 N N N N N N -29.598 -3.884 -39.596 4.587 0.743 -0.046 H3 C63 25 C63 H4 H4 H 0 1 N N N N N N -30.223 -6.282 -38.741 6.382 -0.612 0.997 H4 C63 26 C63 H5 H5 H 0 1 N N N N N N -29.234 -6.824 -40.139 6.532 -1.566 -0.499 H5 C63 27 C63 H6 H6 H 0 1 N N N N N N -31.338 -4.696 -40.519 7.125 0.491 -1.751 H6 C63 28 C63 H7 H7 H 0 1 N N N N N N -31.820 -6.423 -40.408 6.975 1.444 -0.255 H7 C63 29 C63 H8 H8 H 0 1 N N N N N N -31.515 -5.862 -42.731 8.771 0.089 0.788 H8 C63 30 C63 H9 H9 H 0 1 N N N N N N -30.165 -6.932 -42.222 8.920 -0.864 -0.708 H9 C63 31 C63 H10 H10 H 0 1 N N N N N N -29.363 -5.066 -43.594 9.514 1.193 -1.959 H10 C63 32 C63 H11 H11 H 0 1 N N N N N N -30.074 -3.899 -42.428 9.364 2.146 -0.464 H11 C63 33 C63 H12 H12 H 0 1 N N N N N N -28.724 -4.969 -41.919 10.643 0.917 -0.612 H12 C63 34 C63 H13 H13 H 0 1 N N N N N N -26.460 -3.982 -39.778 1.085 -2.797 0.081 H13 C63 35 C63 H14 H14 H 0 1 N N N N N N -25.836 -2.482 -39.012 1.108 -1.798 1.554 H14 C63 36 C63 H15 H15 H 0 1 N N N N N N -28.737 -2.529 -39.744 -0.233 -0.991 -1.066 H15 C63 37 C63 H16 H16 H 0 1 N N N N N N -28.160 -0.533 -41.787 -0.528 1.284 -1.130 H16 C63 38 C63 H17 H17 H 0 1 N N N N N N -28.015 -1.566 -43.249 -2.046 0.815 -0.326 H17 C63 39 C63 H18 H18 H 0 1 N N N N N N -25.536 -0.923 -41.637 -1.548 2.382 1.530 H18 C63 40 C63 H19 H19 H 0 1 N N N N N N -26.225 0.327 -42.728 -0.030 2.851 0.726 H19 C63 41 C63 H20 H20 H 0 1 N N N N N N -25.785 -0.899 -44.643 -1.317 3.652 -1.236 H20 C63 42 C63 H21 H21 H 0 1 N N N N N N -25.786 -2.469 -43.770 -2.834 3.183 -0.433 H21 C63 43 C63 H22 H22 H 0 1 N N N N N N -23.581 -2.279 -44.179 -2.336 4.751 1.423 H22 C63 44 C63 H23 H23 H 0 1 N N N N N N -23.625 -0.483 -44.212 -0.818 5.220 0.619 H23 C63 45 C63 H25 H25 H 0 1 N N N N N N -26.440 -0.544 -39.744 -1.321 -2.948 0.074 H25 C63 46 C63 H26 H26 H 0 1 N N N N N N -27.937 -0.544 -38.751 -1.477 -1.960 1.546 H26 C63 47 C63 H27 H27 H 0 1 N N N N N N -28.058 1.844 -39.664 -3.758 -3.087 -0.092 H27 C63 48 C63 H28 H28 H 0 1 N N N N N N -29.518 0.843 -39.357 -3.914 -2.099 1.380 H28 C63 49 C63 H29 H29 H 0 1 N N N N N N -28.979 2.887 -41.458 -5.094 -0.347 0.080 H29 C63 50 C63 H30 H30 H 0 1 N N N N N N -30.517 2.418 -40.656 -4.937 -1.335 -1.393 H30 C63 51 C63 H31 H31 H 0 1 N N N N N N -30.948 0.715 -42.182 -6.246 -3.146 -0.317 H31 C63 52 C63 H32 H32 H 0 1 N N N N N N -29.230 0.591 -42.689 -6.402 -2.158 1.156 H32 C63 53 C63 H33 H33 H 0 1 N N N N N N -30.284 3.260 -43.248 -7.581 -0.407 -0.145 H33 C63 54 C63 H34 H34 H 0 1 N N N N N N -31.319 1.995 -43.994 -7.425 -1.395 -1.617 H34 C63 55 C63 H35 H35 H 0 1 N N N N N N -28.422 1.476 -44.288 -8.733 -3.205 -0.541 H35 C63 56 C63 H36 H36 H 0 1 N N N N N N -28.951 3.014 -45.051 -8.890 -2.217 0.931 H36 C63 57 C63 H37 H37 H 0 1 N N N N N N -29.004 1.152 -46.651 -10.069 -0.466 -0.369 H37 C63 58 C63 H38 H38 H 0 1 N N N N N N -30.126 0.250 -45.577 -9.913 -1.454 -1.842 H38 C63 59 C63 H39 H39 H 0 1 N N N N N N -30.655 1.787 -46.339 -10.915 -2.028 -0.487 H39 C63 60 C63 O12 O12 O 0 1 N Y N N N N ? ? ? 3.995 -2.911 -0.472 O12 C63 61 C63 H1 H1 H 0 1 N Y N N N N ? ? ? 3.867 -2.908 -1.431 H1 C63 62 C63 C18 C18 C 0 1 N N N N N N ? ? ? -2.602 5.899 -0.380 C18 C63 63 C63 C19 C19 C 0 1 N N N N N N ? ? ? -2.628 7.241 0.354 C19 C63 64 C63 H24 H24 H 0 1 N N N N N N ? ? ? -2.105 6.021 -1.343 H24 C63 65 C63 H40 H40 H 0 1 N N N N N N ? ? ? -3.623 5.552 -0.540 H40 C63 66 C63 H41 H41 H 0 1 N N N N N N ? ? ? -3.124 7.119 1.316 H41 C63 67 C63 H42 H42 H 0 1 N N N N N N ? ? ? -1.607 7.588 0.513 H42 C63 68 C63 H43 H43 H 0 1 N N N N N N ? ? ? -3.171 7.972 -0.245 H43 C63 69 # 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 C63 C26 C25 SING N N 1 C63 C25 C24 SING N N 2 C63 C16 C17 SING N N 3 C63 C16 C15 SING N N 4 C63 C24 C23 SING N N 5 C63 C10 C9 SING N N 6 C63 C15 C14 SING N N 7 C63 C23 C22 SING N N 8 C63 C14 O13 SING N N 9 C63 C9 C8 SING N N 10 C63 O13 C2 SING N N 11 C63 C22 C21 SING N N 12 C63 O20 C21 SING N N 13 C63 O20 C1 SING N N 14 C63 C8 C7 SING N N 15 C63 C2 C1 SING N N 16 C63 C2 C3 SING N N 17 C63 C7 C6 SING N N 18 C63 C6 P5 SING N N 19 C63 C3 O4 SING N N 20 C63 P5 O4 SING N N 21 C63 P5 O11 DOUB N N 22 C63 C6 H2 SING N N 23 C63 C6 H3 SING N N 24 C63 C7 H4 SING N N 25 C63 C7 H5 SING N N 26 C63 C8 H6 SING N N 27 C63 C8 H7 SING N N 28 C63 C9 H8 SING N N 29 C63 C9 H9 SING N N 30 C63 C10 H10 SING N N 31 C63 C10 H11 SING N N 32 C63 C10 H12 SING N N 33 C63 C3 H13 SING N N 34 C63 C3 H14 SING N N 35 C63 C2 H15 SING N N 36 C63 C14 H16 SING N N 37 C63 C14 H17 SING N N 38 C63 C15 H18 SING N N 39 C63 C15 H19 SING N N 40 C63 C16 H20 SING N N 41 C63 C16 H21 SING N N 42 C63 C17 H22 SING N N 43 C63 C17 H23 SING N N 44 C63 C1 H25 SING N N 45 C63 C1 H26 SING N N 46 C63 C21 H27 SING N N 47 C63 C21 H28 SING N N 48 C63 C22 H29 SING N N 49 C63 C22 H30 SING N N 50 C63 C23 H31 SING N N 51 C63 C23 H32 SING N N 52 C63 C24 H33 SING N N 53 C63 C24 H34 SING N N 54 C63 C25 H35 SING N N 55 C63 C25 H36 SING N N 56 C63 C26 H37 SING N N 57 C63 C26 H38 SING N N 58 C63 C26 H39 SING N N 59 C63 P5 O12 SING N N 60 C63 O12 H1 SING N N 61 C63 C17 C18 SING N N 62 C63 C18 C19 SING N N 63 C63 C18 H24 SING N N 64 C63 C18 H40 SING N N 65 C63 C19 H41 SING N N 66 C63 C19 H42 SING N N 67 C63 C19 H43 SING N N 68 # 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 C63 SMILES ACDLabs 12.01 "O=P(OCC(OCCCCCC)COCCCCCC)(O)CCCCC" C63 InChI InChI 1.03 "InChI=1S/C20H43O5P/c1-4-7-10-12-15-23-18-20(24-16-13-11-8-5-2)19-25-26(21,22)17-14-9-6-3/h20H,4-19H2,1-3H3,(H,21,22)/t20-/m1/s1" C63 InChIKey InChI 1.03 PSVODCVMDBUUJZ-HXUWFJFHSA-N C63 SMILES_CANONICAL CACTVS 3.385 "CCCCCCOC[C@H](CO[P](O)(=O)CCCCC)OCCCCCC" C63 SMILES CACTVS 3.385 "CCCCCCOC[CH](CO[P](O)(=O)CCCCC)OCCCCCC" C63 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCOC[C@H](COP(=O)(CCCCC)O)OCCCCCC" C63 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCOCC(COP(=O)(CCCCC)O)OCCCCCC" # 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 C63 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate" C63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2,3-dihexoxypropoxy]-pentyl-phosphinic 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 C63 "Create component" 2014-04-16 RCSB C63 "Initial release" 2014-08-27 RCSB C63 "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id C63 _pdbx_chem_comp_pcm.modified_residue_id SER _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category Lipid/lipid-like _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom P5 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom OG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #