data_31B # _chem_comp.id 31B _chem_comp.name "benzoyl-oxydephosphocoenzyme A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N7 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms benzoyl-OdCoA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 775.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31B _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 4QD9 _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 31B O13 O13 O 0 1 N N N 61.071 67.028 36.222 -12.837 -2.354 -0.395 O13 31B 1 31B C21 C21 C 0 1 N N N 59.924 66.858 36.676 -11.665 -2.594 -0.604 C21 31B 2 31B C22 C22 C 0 1 Y N N 59.206 65.522 36.363 -11.263 -3.296 -1.840 C22 31B 3 31B C27 C27 C 0 1 Y N N 59.768 64.652 35.427 -9.917 -3.578 -2.079 C27 31B 4 31B C26 C26 C 0 1 Y N N 59.119 63.445 35.130 -9.548 -4.234 -3.235 C26 31B 5 31B C25 C25 C 0 1 Y N N 57.914 63.123 35.796 -10.509 -4.612 -4.157 C25 31B 6 31B C24 C24 C 0 1 Y N N 57.366 63.979 36.726 -11.845 -4.335 -3.925 C24 31B 7 31B C23 C23 C 0 1 Y N N 58.020 65.202 37.018 -12.228 -3.685 -2.771 C23 31B 8 31B O12 O12 O 0 1 N N N 59.345 67.756 37.612 -10.731 -2.215 0.290 O12 31B 9 31B C20 C20 C 0 1 N N N 59.707 69.151 37.454 -11.198 -1.524 1.479 C20 31B 10 31B C19 C19 C 0 1 N N N 60.911 69.461 38.272 -10.003 -1.176 2.369 C19 31B 11 31B N6 N6 N 0 1 N N N 60.543 69.775 39.635 -9.142 -0.215 1.675 N6 31B 12 31B C18 C18 C 0 1 N N N 59.828 71.026 39.925 -8.021 0.239 2.272 C18 31B 13 31B O11 O11 O 0 1 N N N 59.563 71.802 39.032 -7.726 -0.149 3.382 O11 31B 14 31B C17 C17 C 0 1 N N N 59.424 71.350 41.378 -7.135 1.227 1.558 C17 31B 15 31B C16 C16 C 0 1 N N N 59.504 72.847 41.672 -5.940 1.576 2.448 C16 31B 16 31B N5 N5 N 0 1 N N N 59.521 73.023 43.096 -5.079 2.537 1.755 N5 31B 17 31B C15 C15 C 0 1 N N N 58.333 73.139 43.771 -3.959 2.990 2.351 C15 31B 18 31B O10 O10 O 0 1 N N N 57.264 73.102 43.125 -3.711 2.676 3.496 O10 31B 19 31B C14 C14 C 0 1 N N R 58.341 73.323 45.288 -3.013 3.888 1.595 C14 31B 20 31B O9 O9 O 0 1 N N N 59.568 73.938 45.710 -3.640 4.333 0.391 O9 31B 21 31B C1 C1 C 0 1 N N N 58.197 71.976 46.014 -1.740 3.113 1.251 C1 31B 22 31B C C C 0 1 N N N 56.924 71.311 45.635 -0.991 2.765 2.539 C 31B 23 31B C2 C2 C 0 1 N N N 59.345 71.053 45.660 -2.110 1.825 0.512 C2 31B 24 31B C3 C3 C 0 1 N N N 58.204 72.282 47.584 -0.844 3.974 0.358 C3 31B 25 31B O O O 0 1 N N N 57.131 73.235 47.800 0.345 3.250 0.037 O 31B 26 31B P P P 0 1 N N N 57.255 74.485 48.846 1.516 3.854 -0.889 P 31B 27 31B O1 O1 O 0 1 N N N 56.287 74.312 50.001 0.956 4.082 -2.381 O1 31B 28 31B O2 O2 O 0 1 N N N 58.640 74.632 49.404 1.970 5.147 -0.330 O2 31B 29 31B O3 O3 O 0 1 N N N 56.987 75.785 48.040 2.752 2.824 -0.931 O3 31B 30 31B P1 P1 P 0 1 N N N 55.656 76.559 47.902 4.314 2.964 -1.297 P1 31B 31 31B O4 O4 O 0 1 N N N 54.554 75.665 47.419 4.468 3.863 -2.463 O4 31B 32 31B O5 O5 O 0 1 N N N 55.278 77.199 49.134 5.107 3.579 -0.038 O5 31B 33 31B C4 C4 C 0 1 N N N 56.723 77.200 45.638 6.250 1.318 -2.121 C4 31B 34 31B C5 C5 C 0 1 N N S 57.025 78.400 44.899 6.493 -0.173 -2.363 C5 31B 35 31B C13 C13 C 0 1 N N S 56.096 78.468 43.767 7.918 -0.404 -2.913 C13 31B 36 31B O8 O8 O 0 1 N N N 56.720 79.569 45.756 6.458 -0.897 -1.114 O8 31B 37 31B C12 C12 C 0 1 N N R 55.902 79.942 43.644 8.370 -1.721 -2.244 C12 31B 38 31B O7 O7 O 0 1 N N N 54.921 80.379 42.684 9.525 -1.500 -1.433 O7 31B 39 31B C6 C6 C 0 1 N N R 55.775 80.394 45.020 7.164 -2.131 -1.369 C6 31B 40 31B O6 O6 O 0 1 N N N 55.960 77.650 46.793 4.914 1.514 -1.654 O6 31B 41 31B C7 C7 C 0 1 Y N N 54.386 80.148 45.569 7.638 -2.741 -0.075 C7 31B 42 31B N4 N4 N 0 1 Y N N 54.034 80.222 46.870 7.279 -2.314 1.169 N4 31B 43 31B C11 C11 C 0 1 Y N N 52.697 79.925 46.945 7.914 -3.120 2.080 C11 31B 44 31B C8 C8 C 0 1 Y N N 52.244 79.660 45.637 8.664 -4.039 1.327 C8 31B 45 31B N N N 0 1 Y N N 53.329 79.811 44.829 8.447 -3.756 0.020 N 31B 46 31B N3 N3 N 0 1 Y N N 51.774 79.841 47.963 7.952 -3.189 3.406 N3 31B 47 31B C10 C10 C 0 1 Y N N 50.511 79.525 47.726 8.681 -4.104 4.010 C10 31B 48 31B N2 N2 N 0 1 Y N N 50.050 79.270 46.507 9.401 -4.988 3.345 N2 31B 49 31B C9 C9 C 0 1 Y N N 50.885 79.326 45.435 9.425 -4.998 2.017 C9 31B 50 31B N1 N1 N 0 1 N N N 50.423 79.067 44.171 10.184 -5.929 1.329 N1 31B 51 31B O14 O14 O 0 1 N N N 54.907 77.746 44.086 8.781 0.671 -2.536 O14 31B 52 31B H1 H1 H 0 1 N N N 60.695 64.907 34.935 -9.166 -3.283 -1.362 H1 31B 53 31B H2 H2 H 0 1 N N N 59.536 62.768 34.399 -8.507 -4.453 -3.422 H2 31B 54 31B H3 H3 H 0 1 N N N 57.415 62.191 35.572 -10.215 -5.125 -5.060 H3 31B 55 31B H4 H4 H 0 1 N N N 56.446 63.720 37.228 -12.590 -4.633 -4.649 H4 31B 56 31B H5 H5 H 0 1 N N N 57.601 65.882 37.745 -13.271 -3.474 -2.589 H5 31B 57 31B H6 H6 H 0 1 N N N 59.924 69.353 36.395 -11.714 -0.609 1.189 H6 31B 58 31B H7 H7 H 0 1 N N N 58.870 69.784 37.784 -11.884 -2.169 2.028 H7 31B 59 31B H8 H8 H 0 1 N N N 61.581 68.588 38.272 -10.360 -0.738 3.301 H8 31B 60 31B H9 H9 H 0 1 N N N 61.433 70.324 37.832 -9.436 -2.081 2.586 H9 31B 61 31B H10 H10 H 0 1 N N N 60.774 69.144 40.376 -9.378 0.095 0.787 H10 31B 62 31B H11 H11 H 0 1 N N N 58.391 71.010 41.544 -6.779 0.789 0.626 H11 31B 63 31B H12 H12 H 0 1 N N N 60.100 70.817 42.062 -7.702 2.132 1.341 H12 31B 64 31B H13 H13 H 0 1 N N N 60.423 73.264 41.234 -6.297 2.014 3.380 H13 31B 65 31B H14 H14 H 0 1 N N N 58.629 73.358 41.244 -5.373 0.671 2.666 H14 31B 66 31B H15 H15 H 0 1 N N N 60.389 73.061 43.591 -5.315 2.847 0.867 H15 31B 67 31B H16 H16 H 0 1 N N N 57.490 73.961 45.567 -2.759 4.750 2.212 H16 31B 68 31B H17 H17 H 0 1 N N N 59.560 74.047 46.654 -3.894 3.618 -0.208 H17 31B 69 31B H18 H18 H 0 1 N N N 56.840 70.350 46.164 -1.598 2.088 3.141 H18 31B 70 31B H19 H19 H 0 1 N N N 56.077 71.957 45.910 -0.046 2.282 2.291 H19 31B 71 31B H20 H20 H 0 1 N N N 56.912 71.134 44.549 -0.796 3.676 3.104 H20 31B 72 31B H21 H21 H 0 1 N N N 59.223 70.096 46.189 -2.643 2.074 -0.405 H21 31B 73 31B H22 H22 H 0 1 N N N 59.350 70.874 44.575 -1.203 1.273 0.267 H22 31B 74 31B H23 H23 H 0 1 N N N 60.296 71.519 45.959 -2.748 1.212 1.149 H23 31B 75 31B H24 H24 H 0 1 N N N 58.020 71.360 48.156 -1.378 4.222 -0.559 H24 31B 76 31B H25 H25 H 0 1 N N N 59.169 72.715 47.887 -0.581 4.891 0.885 H25 31B 77 31B H26 H26 H 0 1 N N N 56.765 74.334 50.822 0.641 3.275 -2.810 H26 31B 78 31B H27 H27 H 0 1 N N N 54.405 76.918 49.382 5.049 3.041 0.763 H27 31B 79 31B H28 H28 H 0 1 N N N 56.125 76.509 45.025 6.954 1.684 -1.374 H28 31B 80 31B H29 H29 H 0 1 N N N 57.649 76.700 45.958 6.393 1.865 -3.053 H29 31B 81 31B H30 H30 H 0 1 N N N 58.072 78.418 44.561 5.749 -0.571 -3.053 H30 31B 82 31B H31 H31 H 0 1 N N N 56.568 78.071 42.856 7.896 -0.512 -3.997 H31 31B 83 31B H32 H32 H 0 1 N N N 56.867 80.334 43.289 8.571 -2.483 -2.997 H32 31B 84 31B H33 H33 H 0 1 N N N 54.877 81.328 42.685 10.296 -1.183 -1.924 H33 31B 85 31B H34 H34 H 0 1 N N N 56.032 81.460 45.109 6.525 -2.831 -1.906 H34 31B 86 31B H35 H35 H 0 1 N N N 54.635 80.451 47.636 6.683 -1.577 1.373 H35 31B 87 31B H37 H37 H 0 1 N N N 49.826 79.472 48.559 8.689 -4.133 5.090 H37 31B 88 31B H38 H38 H 0 1 N N N 49.447 78.852 44.210 10.193 -5.925 0.359 H38 31B 89 31B H39 H39 H 0 1 N N N 50.565 79.871 43.593 10.705 -6.585 1.816 H39 31B 90 31B H40 H40 H 0 1 N N N 55.106 76.819 44.148 9.688 0.577 -2.855 H40 31B 91 # # 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 31B C26 C27 DOUB Y N 1 31B C26 C25 SING Y N 2 31B C27 C22 SING Y N 3 31B C25 C24 DOUB Y N 4 31B O13 C21 DOUB N N 5 31B C22 C21 SING N N 6 31B C22 C23 DOUB Y N 7 31B C21 O12 SING N N 8 31B C24 C23 SING Y N 9 31B C20 O12 SING N N 10 31B C20 C19 SING N N 11 31B C19 N6 SING N N 12 31B O11 C18 DOUB N N 13 31B N6 C18 SING N N 14 31B C18 C17 SING N N 15 31B C17 C16 SING N N 16 31B C16 N5 SING N N 17 31B O7 C12 SING N N 18 31B N5 C15 SING N N 19 31B O10 C15 DOUB N N 20 31B C12 C13 SING N N 21 31B C12 C6 SING N N 22 31B C13 O14 SING N N 23 31B C13 C5 SING N N 24 31B C15 C14 SING N N 25 31B N1 C9 SING N N 26 31B N C7 DOUB Y N 27 31B N C8 SING Y N 28 31B C5 C4 SING N N 29 31B C5 O8 SING N N 30 31B C6 C7 SING N N 31 31B C6 O8 SING N N 32 31B C14 O9 SING N N 33 31B C14 C1 SING N N 34 31B C9 C8 DOUB Y N 35 31B C9 N2 SING Y N 36 31B C7 N4 SING Y N 37 31B C C1 SING N N 38 31B C8 C11 SING Y N 39 31B C4 O6 SING N N 40 31B C2 C1 SING N N 41 31B C1 C3 SING N N 42 31B N2 C10 DOUB Y N 43 31B O6 P1 SING N N 44 31B N4 C11 SING Y N 45 31B C11 N3 DOUB Y N 46 31B O4 P1 DOUB N N 47 31B C3 O SING N N 48 31B C10 N3 SING Y N 49 31B O P SING N N 50 31B P1 O3 SING N N 51 31B P1 O5 SING N N 52 31B O3 P SING N N 53 31B P O2 DOUB N N 54 31B P O1 SING N N 55 31B C27 H1 SING N N 56 31B C26 H2 SING N N 57 31B C25 H3 SING N N 58 31B C24 H4 SING N N 59 31B C23 H5 SING N N 60 31B C20 H6 SING N N 61 31B C20 H7 SING N N 62 31B C19 H8 SING N N 63 31B C19 H9 SING N N 64 31B N6 H10 SING N N 65 31B C17 H11 SING N N 66 31B C17 H12 SING N N 67 31B C16 H13 SING N N 68 31B C16 H14 SING N N 69 31B N5 H15 SING N N 70 31B C14 H16 SING N N 71 31B O9 H17 SING N N 72 31B C H18 SING N N 73 31B C H19 SING N N 74 31B C H20 SING N N 75 31B C2 H21 SING N N 76 31B C2 H22 SING N N 77 31B C2 H23 SING N N 78 31B C3 H24 SING N N 79 31B C3 H25 SING N N 80 31B O1 H26 SING N N 81 31B O5 H27 SING N N 82 31B C4 H28 SING N N 83 31B C4 H29 SING N N 84 31B C5 H30 SING N N 85 31B C13 H31 SING N N 86 31B C12 H32 SING N N 87 31B O7 H33 SING N N 88 31B C6 H34 SING N N 89 31B N4 H35 SING N N 90 31B C10 H37 SING N N 91 31B N1 H38 SING N N 92 31B N1 H39 SING N N 93 31B O14 H40 SING N N 94 # # 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 31B SMILES ACDLabs 12.01 "O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC3OC(c2nc1c(ncnc1n2)N)C(O)C3O)O)O)c4ccccc4" 31B InChI InChI 1.03 "InChI=1S/C28H39N7O15P2/c1-28(2,22(39)26(40)31-9-8-17(36)30-10-11-46-27(41)15-6-4-3-5-7-15)13-48-52(44,45)50-51(42,43)47-12-16-19(37)20(38)21(49-16)25-34-18-23(29)32-14-33-24(18)35-25/h3-7,14,16,19-22,37-39H,8-13H2,1-2H3,(H,30,36)(H,31,40)(H,42,43)(H,44,45)(H3,29,32,33,34,35)/t16-,19+,20+,21-,22-/m0/s1" 31B InChIKey InChI 1.03 KLLSEACSJWFZEP-NKRQLCBBSA-N 31B SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)c2[nH]c3ncnc(N)c3n2)[C@@H](O)C(=O)NCCC(=O)NCCOC(=O)c4ccccc4" 31B SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)c2[nH]c3ncnc(N)c3n2)[CH](O)C(=O)NCCC(=O)NCCOC(=O)c4ccccc4" 31B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@H]([C@H]([C@H](O1)c2[nH]c3c(n2)c(ncn3)N)O)O)[C@H](C(=O)NCCC(=O)NCCOC(=O)c4ccccc4)O" 31B SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)c2[nH]c3c(n2)c(ncn3)N)O)O)C(C(=O)NCCC(=O)NCCOC(=O)c4ccccc4)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 31B "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5S,9R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-8-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl benzoate (non-preferred name)" 31B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3-[[(2R)-4-[[[(2S,3S,4R,5R)-5-(6-azanyl-9H-purin-8-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl benzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 31B "Create component" 2014-05-15 RCSB 31B "Modify synonyms" 2014-06-26 RCSB 31B "Initial release" 2015-05-13 RCSB 31B "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 31B _pdbx_chem_comp_synonyms.name benzoyl-OdCoA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##