data_HDC # _chem_comp.id HDC _chem_comp.name "3R-HYDROXYDECANOYL-COENZYME A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H54 N7 O18 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3R-HYDROXYDECANOYL-COA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 937.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HDC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PN4 _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 HDC OAP PO10 O 0 1 N N N -102.096 80.677 62.708 -5.567 0.733 0.514 OAP HDC 1 HDC CAP PC10 C 0 1 N N R -100.970 79.498 63.458 -4.388 0.895 1.306 CAP HDC 2 HDC C9P PC9 C 0 1 N N N -101.140 78.179 62.788 -4.574 0.202 2.631 C9P HDC 3 HDC O9P PO9 O 0 1 N N N -100.313 76.741 63.383 -5.487 -0.581 2.783 O9P HDC 4 HDC N8P PN8 N 0 1 N N N -101.908 78.081 61.720 -3.725 0.454 3.648 N8P HDC 5 HDC C7P PC7 C 0 1 N N N -101.992 76.869 60.951 -3.894 -0.234 4.930 C7P HDC 6 HDC C6P PC6 C 0 1 N N N -100.833 76.973 59.944 -2.808 0.227 5.904 C6P HDC 7 HDC C5P PC5 C 0 1 N N N -100.795 75.777 58.996 -2.982 -0.480 7.223 C5P HDC 8 HDC O5P PO5 O 0 1 N N N -101.158 74.680 59.324 -3.885 -1.276 7.369 O5P HDC 9 HDC N4P PN4 N 0 1 N N N -100.336 75.947 57.753 -2.133 -0.229 8.239 N4P HDC 10 HDC C3P PC3 C 0 1 N N N -100.261 74.883 56.786 -2.302 -0.917 9.521 C3P HDC 11 HDC C2P PC2 C 0 1 N N N -99.238 73.769 57.108 -1.216 -0.455 10.495 C2P HDC 12 HDC S1P PS1 S 0 1 N N N -97.473 74.048 56.663 -1.425 -1.305 12.079 S1P HDC 13 HDC "C1'" C1* C 0 1 N N N -97.240 73.781 54.932 -0.121 -0.625 12.956 "C1'" HDC 14 HDC "O1'" O1* O 0 1 N N N -98.133 73.373 54.216 0.604 0.191 12.428 "O1'" HDC 15 HDC "C2'" C2* C 0 1 N N N -95.888 74.144 54.418 0.124 -1.039 14.384 "C2'" HDC 16 HDC "C3'" C3* C 0 1 N N R -95.540 73.925 52.980 1.339 -0.288 14.931 "C3'" HDC 17 HDC "O2'" O2* O 0 1 N N N -95.690 72.524 52.745 2.488 -0.600 14.140 "O2'" HDC 18 HDC "C4'" C4* C 0 1 N N N -94.176 74.023 52.375 1.589 -0.709 16.380 "C4'" HDC 19 HDC "C5'" C5* C 0 1 N N N -93.771 75.459 52.232 2.804 0.041 16.927 "C5'" HDC 20 HDC "C6'" C6* C 0 1 N N N -94.315 76.162 51.031 3.054 -0.379 18.377 "C6'" HDC 21 HDC "C7'" C7* C 0 1 N N N -93.221 77.158 50.701 4.269 0.371 18.924 "C7'" HDC 22 HDC "C8'" C8* C 0 1 N N N -91.938 76.545 50.167 4.519 -0.049 20.374 "C8'" HDC 23 HDC "C9'" C9* C 0 1 N N N -91.581 77.120 48.797 5.735 0.701 20.921 "C9'" HDC 24 HDC C10 C10 C 0 1 N N N -90.755 76.143 48.006 5.984 0.280 22.370 C10 HDC 25 HDC CBP PC11 C 0 1 N N N -99.520 80.028 63.377 -3.193 0.282 0.573 CBP HDC 26 HDC CDP PC13 C 0 1 N N N -99.012 80.162 61.934 -1.912 0.564 1.361 CDP HDC 27 HDC CEP PC14 C 0 1 N N N -98.600 79.147 64.242 -3.393 -1.228 0.447 CEP HDC 28 HDC CCP PC12 C 0 1 N N N -99.560 81.420 63.965 -3.080 0.899 -0.822 CCP HDC 29 HDC O6A AO6 O 0 1 N N N -100.370 81.397 65.136 -1.964 0.327 -1.506 O6A HDC 30 HDC P2A AP2 P 0 1 N N S -99.856 82.070 66.489 -1.905 1.018 -2.959 P2A HDC 31 HDC O4A AO4 O 0 1 N N N -98.509 81.356 66.875 -1.732 2.480 -2.804 O4A HDC 32 HDC O5A AO5 O 0 1 N N N -100.965 81.953 67.621 -3.275 0.721 -3.751 O5A HDC 33 HDC O3A AO3 O 0 1 N N N -99.365 83.543 66.109 -0.664 0.416 -3.790 O3A HDC 34 HDC P1A AP1 P 0 1 N N R -100.197 84.786 66.635 -0.665 1.148 -5.224 P1A HDC 35 HDC O1A AO1 O 0 1 N N N -99.812 85.114 68.147 -0.511 2.608 -5.034 O1A HDC 36 HDC O2A AO2 O 0 1 N N N -101.729 84.438 66.365 -2.056 0.848 -5.978 O2A HDC 37 HDC O5B AO5* O 0 1 N N N -99.812 85.961 65.606 0.556 0.591 -6.112 O5B HDC 38 HDC C5B AC5* C 0 1 N N N -98.638 86.726 65.590 0.501 1.275 -7.365 C5B HDC 39 HDC C4B AC4* C 0 1 N N R -98.831 87.712 64.438 1.643 0.789 -8.261 C4B HDC 40 HDC O4B AO4* O 0 1 N N N -98.838 87.008 63.204 1.497 -0.617 -8.519 O4B HDC 41 HDC C1B AC1* C 0 1 N N R -99.999 87.272 62.470 1.979 -0.851 -9.860 C1B HDC 42 HDC N9A AN9 N 0 1 Y N N -100.440 85.966 62.000 1.428 -2.099 -10.395 N9A HDC 43 HDC C8A AC8 C 0 1 Y N N -100.999 84.959 62.747 0.233 -2.663 -10.059 C8A HDC 44 HDC N7A AN7 N 0 1 Y N N -101.272 83.919 61.939 0.060 -3.767 -10.725 N7A HDC 45 HDC C5A AC5 C 0 1 Y N N -100.881 84.243 60.690 1.129 -3.982 -11.529 C5A HDC 46 HDC C4A AC4 C 0 1 Y N N -100.343 85.527 60.720 2.017 -2.911 -11.331 C4A HDC 47 HDC N3A AN3 N 0 1 Y N N -99.857 86.116 59.607 3.161 -2.888 -12.007 N3A HDC 48 HDC C2A AC2 C 0 1 Y N N -99.899 85.432 58.431 3.457 -3.847 -12.858 C2A HDC 49 HDC N1A AN1 N 0 1 Y N N -100.437 84.159 58.365 2.652 -4.870 -13.081 N1A HDC 50 HDC C6A AC6 C 0 1 Y N N -100.920 83.545 59.494 1.489 -4.981 -12.448 C6A HDC 51 HDC N6A AN6 N 0 1 N N N -101.416 82.310 59.431 0.652 -6.057 -12.689 N6A HDC 52 HDC C2B AC2* C 0 1 N N R -101.012 87.968 63.373 1.447 0.368 -10.654 C2B HDC 53 HDC O2B AO2* O 0 1 N N N -101.685 89.002 62.672 2.256 0.619 -11.805 O2B HDC 54 HDC C3B AC3* C 0 1 N N S -100.119 88.537 64.429 1.588 1.515 -9.620 C3B HDC 55 HDC O3B AO3* O 0 1 N N N -99.791 89.802 63.923 2.790 2.252 -9.849 O3B HDC 56 HDC P3B AP3* P 0 1 N N N -100.021 91.153 64.789 2.357 3.780 -10.112 P3B HDC 57 HDC O9A AO9 O 0 1 N N N -99.488 92.383 64.012 1.641 4.300 -8.926 O9A HDC 58 HDC O8A AO8 O 0 1 N N N -99.274 91.015 66.149 3.671 4.672 -10.380 O8A HDC 59 HDC O7A AO7 O 0 1 N N N -101.509 91.205 64.968 1.389 3.851 -11.396 O7A HDC 60 HDC H10 H10 H 0 1 N N N -101.987 81.518 63.135 -5.691 -0.217 0.390 H10 HDC 61 HDC H1 H1 H 0 1 N N N -101.200 79.363 64.540 -4.206 1.957 1.473 H1 HDC 62 HDC HN8 HN8 H 0 1 N N N -102.428 78.928 61.492 -3.003 1.090 3.530 HN8 HDC 63 HDC H71 1H7 H 0 1 N N N -101.980 75.938 61.564 -3.812 -1.310 4.778 H71 HDC 64 HDC H72 2H7 H 0 1 N N N -102.988 76.695 60.482 -4.876 0.000 5.342 H72 HDC 65 HDC H61 1H6 H 0 1 N N N -100.869 77.935 59.381 -2.891 1.304 6.056 H61 HDC 66 HDC H62 2H6 H 0 1 N N N -99.855 77.110 60.463 -1.827 -0.006 5.492 H62 HDC 67 HDC HN4 HN4 H 0 1 N N N -100.039 76.899 57.540 -1.411 0.407 8.122 HN4 HDC 68 HDC H31 1H3 H 0 1 N N N -101.271 74.440 56.624 -2.220 -1.993 9.369 H31 HDC 69 HDC H32 2H3 H 0 1 N N N -100.065 75.300 55.770 -3.284 -0.682 9.933 H32 HDC 70 HDC H21 1H2 H 0 1 N N N -99.303 73.517 58.192 -1.299 0.620 10.647 H21 HDC 71 HDC H22 2H2 H 0 1 N N N -99.582 72.814 56.645 -0.235 -0.690 10.083 H22 HDC 72 HDC "H2'1" 1H2* H 0 0 N N N -95.695 75.214 54.665 0.311 -2.112 14.423 "H2'1" HDC 73 HDC "H2'2" 2H2* H 0 0 N N N -95.124 73.626 55.045 -0.751 -0.801 14.987 "H2'2" HDC 74 HDC "H3'" H3* H 0 1 N N N -96.157 74.751 52.558 1.151 0.784 14.891 "H3'" HDC 75 HDC "H2'" H2* H 0 1 N N N -95.469 72.384 51.831 2.618 -1.556 14.202 "H2'" HDC 76 HDC "H4'1" 1H4* H 0 0 N N N -93.423 73.434 52.949 1.777 -1.782 16.420 "H4'1" HDC 77 HDC "H4'2" 2H4* H 0 0 N N N -94.110 73.474 51.406 0.713 -0.471 16.984 "H4'2" HDC 78 HDC "H5'1" 1H5* H 0 0 N N N -94.033 76.023 53.156 2.616 1.114 16.888 "H5'1" HDC 79 HDC "H5'2" 2H5* H 0 0 N N N -92.659 75.546 52.255 3.680 -0.196 16.324 "H5'2" HDC 80 HDC "H6'1" 1H6* H 0 0 N N N -94.605 75.491 50.188 3.242 -1.452 18.417 "H6'1" HDC 81 HDC "H6'2" 2H6* H 0 0 N N N -95.326 76.609 51.170 2.178 -0.141 18.980 "H6'2" HDC 82 HDC "H7'1" 1H7* H 0 0 N N N -93.603 77.930 49.993 4.082 1.444 18.885 "H7'1" HDC 83 HDC "H7'2" 2H7* H 0 0 N N N -93.002 77.798 51.587 5.145 0.133 18.321 "H7'2" HDC 84 HDC "H8'1" 1H8* H 0 0 N N N -91.097 76.657 50.890 4.707 -1.122 20.413 "H8'1" HDC 85 HDC "H8'2" 2H8* H 0 0 N N N -91.994 75.431 50.142 3.643 0.188 20.977 "H8'2" HDC 86 HDC "H9'1" 1H9* H 0 0 N N N -92.488 77.442 48.235 5.547 1.774 20.881 "H9'1" HDC 87 HDC "H9'2" 2H9* H 0 0 N N N -91.076 78.110 48.884 6.611 0.463 20.317 "H9'2" HDC 88 HDC H101 1H10 H 0 0 N N N -90.494 76.562 47.006 6.850 0.815 22.760 H101 HDC 89 HDC H102 2H10 H 0 0 N N N -89.847 75.821 48.567 5.108 0.518 22.974 H102 HDC 90 HDC H103 3H10 H 0 0 N N N -91.259 75.152 47.918 6.172 -0.792 22.410 H103 HDC 91 HDC H131 1H13 H 0 0 N N N -97.966 80.544 61.875 -1.838 1.633 1.564 H131 HDC 92 HDC H132 2H13 H 0 0 N N N -99.115 79.197 61.384 -1.937 0.016 2.303 H132 HDC 93 HDC H133 3H13 H 0 0 N N N -99.701 80.792 61.325 -1.049 0.244 0.777 H133 HDC 94 HDC H141 1H14 H 0 0 N N N -97.554 79.529 64.183 -4.305 -1.429 -0.113 H141 HDC 95 HDC H142 2H14 H 0 0 N N N -98.960 79.067 65.294 -2.541 -1.665 -0.074 H142 HDC 96 HDC H143 3H14 H 0 0 N N N -98.669 78.068 63.967 -3.473 -1.668 1.442 H143 HDC 97 HDC H121 1H12 H 0 0 N N N -98.541 81.831 64.158 -3.992 0.699 -1.383 H121 HDC 98 HDC H122 2H12 H 0 0 N N N -99.897 82.185 63.227 -2.938 1.976 -0.732 H122 HDC 99 HDC HO5 HO5 H 0 1 N N N -100.659 82.353 68.426 -3.349 -0.239 -3.831 HO5 HDC 100 HDC HO2 HO2 H 0 1 N N N -102.227 85.182 66.680 -2.116 -0.110 -6.082 HO2 HDC 101 HDC H11 1H1 H 0 1 N N N -98.399 87.210 66.565 -0.452 1.070 -7.850 H11 HDC 102 HDC H12 2H1 H 0 1 N N N -97.704 86.121 65.517 0.601 2.347 -7.199 H12 HDC 103 HDC "H4'" H4* H 0 1 N N N -97.981 88.420 64.580 2.601 0.980 -7.778 "H4'" HDC 104 HDC "H1'" H1* H 0 1 N N N -99.849 87.958 61.603 3.068 -0.876 -9.877 "H1'" HDC 105 HDC H8 H8 H 0 1 N N N -101.198 84.982 63.831 -0.465 -2.253 -9.345 H8 HDC 106 HDC H2 H2 H 0 1 N N N -99.494 85.912 57.524 4.393 -3.796 -13.394 H2 HDC 107 HDC HN61 1HN6 H 0 0 N N N -101.444 81.796 58.550 0.912 -6.740 -13.326 HN61 HDC 108 HDC HN62 2HN6 H 0 0 N N N -102.360 82.329 59.815 -0.194 -6.127 -12.221 HN62 HDC 109 HDC H3 H3 H 0 1 N N N -101.816 87.300 63.761 0.405 0.223 -10.938 H3 HDC 110 HDC H4 H4 H 0 1 N N N -102.316 89.435 63.234 2.199 -0.167 -12.364 H4 HDC 111 HDC H5 H5 H 0 1 N N N -100.577 88.553 65.445 0.722 2.176 -9.663 H5 HDC 112 HDC HO8 HO8 H 0 1 N N N -99.408 91.806 66.656 3.367 5.577 -10.532 HO8 HDC 113 HDC HO7 HO7 H 0 1 N N N -101.643 91.996 65.475 1.893 3.503 -12.145 HO7 HDC 114 # # 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 HDC OAP CAP SING N N 1 HDC OAP H10 SING N N 2 HDC CAP C9P SING N N 3 HDC CAP CBP SING N N 4 HDC CAP H1 SING N N 5 HDC C9P O9P DOUB N N 6 HDC C9P N8P SING N N 7 HDC N8P C7P SING N N 8 HDC N8P HN8 SING N N 9 HDC C7P C6P SING N N 10 HDC C7P H71 SING N N 11 HDC C7P H72 SING N N 12 HDC C6P C5P SING N N 13 HDC C6P H61 SING N N 14 HDC C6P H62 SING N N 15 HDC C5P O5P DOUB N N 16 HDC C5P N4P SING N N 17 HDC N4P C3P SING N N 18 HDC N4P HN4 SING N N 19 HDC C3P C2P SING N N 20 HDC C3P H31 SING N N 21 HDC C3P H32 SING N N 22 HDC C2P S1P SING N N 23 HDC C2P H21 SING N N 24 HDC C2P H22 SING N N 25 HDC S1P "C1'" SING N N 26 HDC "C1'" "O1'" DOUB N N 27 HDC "C1'" "C2'" SING N N 28 HDC "C2'" "C3'" SING N N 29 HDC "C2'" "H2'1" SING N N 30 HDC "C2'" "H2'2" SING N N 31 HDC "C3'" "O2'" SING N N 32 HDC "C3'" "C4'" SING N N 33 HDC "C3'" "H3'" SING N N 34 HDC "O2'" "H2'" SING N N 35 HDC "C4'" "C5'" SING N N 36 HDC "C4'" "H4'1" SING N N 37 HDC "C4'" "H4'2" SING N N 38 HDC "C5'" "C6'" SING N N 39 HDC "C5'" "H5'1" SING N N 40 HDC "C5'" "H5'2" SING N N 41 HDC "C6'" "C7'" SING N N 42 HDC "C6'" "H6'1" SING N N 43 HDC "C6'" "H6'2" SING N N 44 HDC "C7'" "C8'" SING N N 45 HDC "C7'" "H7'1" SING N N 46 HDC "C7'" "H7'2" SING N N 47 HDC "C8'" "C9'" SING N N 48 HDC "C8'" "H8'1" SING N N 49 HDC "C8'" "H8'2" SING N N 50 HDC "C9'" C10 SING N N 51 HDC "C9'" "H9'1" SING N N 52 HDC "C9'" "H9'2" SING N N 53 HDC C10 H101 SING N N 54 HDC C10 H102 SING N N 55 HDC C10 H103 SING N N 56 HDC CBP CDP SING N N 57 HDC CBP CEP SING N N 58 HDC CBP CCP SING N N 59 HDC CDP H131 SING N N 60 HDC CDP H132 SING N N 61 HDC CDP H133 SING N N 62 HDC CEP H141 SING N N 63 HDC CEP H142 SING N N 64 HDC CEP H143 SING N N 65 HDC CCP O6A SING N N 66 HDC CCP H121 SING N N 67 HDC CCP H122 SING N N 68 HDC O6A P2A SING N N 69 HDC P2A O4A DOUB N N 70 HDC P2A O5A SING N N 71 HDC P2A O3A SING N N 72 HDC O5A HO5 SING N N 73 HDC O3A P1A SING N N 74 HDC P1A O1A DOUB N N 75 HDC P1A O2A SING N N 76 HDC P1A O5B SING N N 77 HDC O2A HO2 SING N N 78 HDC O5B C5B SING N N 79 HDC C5B C4B SING N N 80 HDC C5B H11 SING N N 81 HDC C5B H12 SING N N 82 HDC C4B O4B SING N N 83 HDC C4B C3B SING N N 84 HDC C4B "H4'" SING N N 85 HDC O4B C1B SING N N 86 HDC C1B N9A SING N N 87 HDC C1B C2B SING N N 88 HDC C1B "H1'" SING N N 89 HDC N9A C8A SING Y N 90 HDC N9A C4A SING Y N 91 HDC C8A N7A DOUB Y N 92 HDC C8A H8 SING N N 93 HDC N7A C5A SING Y N 94 HDC C5A C4A DOUB Y N 95 HDC C5A C6A SING Y N 96 HDC C4A N3A SING Y N 97 HDC N3A C2A DOUB Y N 98 HDC C2A N1A SING Y N 99 HDC C2A H2 SING N N 100 HDC N1A C6A DOUB Y N 101 HDC C6A N6A SING N N 102 HDC N6A HN61 SING N N 103 HDC N6A HN62 SING N N 104 HDC C2B O2B SING N N 105 HDC C2B C3B SING N N 106 HDC C2B H3 SING N N 107 HDC O2B H4 SING N N 108 HDC C3B O3B SING N N 109 HDC C3B H5 SING N N 110 HDC O3B P3B SING N N 111 HDC P3B O9A DOUB N N 112 HDC P3B O8A SING N N 113 HDC P3B O7A SING N N 114 HDC O8A HO8 SING N N 115 HDC O7A HO7 SING N N 116 # # 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 HDC SMILES ACDLabs 10.04 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)CCCCCCC" HDC SMILES_CANONICAL CACTVS 3.341 "CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" HDC SMILES CACTVS 3.341 "CCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" HDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O" HDC SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O" HDC InChI InChI 1.03 "InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1" HDC InChIKey InChI 1.03 HIVSMYZAMUNFKZ-PDQACDDGSA-N # # 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 HDC "SYSTEMATIC NAME" ACDLabs 10.04 "S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3R)-3-hydroxydecanethioate (non-preferred name)" HDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxydecanethioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HDC "Create component" 2003-06-17 RCSB HDC "Modify descriptor" 2011-06-04 RCSB HDC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HDC _pdbx_chem_comp_synonyms.name 3R-HYDROXYDECANOYL-COA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##