data_BYC # _chem_comp.id BYC _chem_comp.name "benzoyl coenzyme A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAC _chem_comp.formula "C28 H40 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 871.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BYC _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 3PVR _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 BYC N1A N1A N 0 1 Y N N -38.037 52.210 -29.101 -7.811 -7.244 1.117 N1A BYC 1 BYC O1A O1A O 0 1 N N N -37.412 57.120 -37.944 -5.166 2.897 2.162 O1A BYC 2 BYC P1A P1A P 0 1 N N N -37.672 55.903 -37.144 -4.643 2.844 0.779 P1A BYC 3 BYC C1B C1B C 0 1 N N N -33.249 43.568 -27.660 13.534 -2.405 -0.000 C1B BYC 4 BYC C1D C1D C 0 1 N N R -36.883 55.934 -32.500 -7.154 -2.296 -0.320 C1D BYC 5 BYC S1P S1P S 0 1 N N N -34.321 44.092 -28.868 12.640 -1.380 -1.121 S1P BYC 6 BYC C2A C2A C 0 1 Y N N -37.234 53.264 -28.942 -8.035 -6.690 -0.061 C2A BYC 7 BYC O2A O2A O 0 1 N N N -38.575 54.837 -37.663 -5.107 4.162 -0.021 O2A BYC 8 BYC P2A P2A P 0 1 N N N -35.564 54.021 -37.449 -1.905 3.493 1.710 P2A BYC 9 BYC C2B C2B C 0 1 Y N N -33.706 42.530 -26.631 14.752 -3.109 -0.454 C2B BYC 10 BYC C2D C2D C 0 1 N N R -35.922 55.893 -33.663 -8.576 -1.682 -0.368 C2D BYC 11 BYC O2D O2D O 0 1 N N N -34.663 55.344 -33.233 -9.453 -2.488 -1.158 O2D BYC 12 BYC C2P C2P C 0 1 N N N -33.158 45.262 -29.611 11.307 -0.814 -0.035 C2P BYC 13 BYC N3A N3A N 0 1 Y N N -37.044 54.137 -29.927 -7.825 -5.411 -0.291 N3A BYC 14 BYC O3A O3A O 0 1 N N N -36.255 55.283 -36.733 -3.035 2.776 0.815 O3A BYC 15 BYC C3B C3B C 0 1 Y N N -34.871 41.792 -26.864 15.199 -2.961 -1.767 C3B BYC 16 BYC C3D C3D C 0 1 N N S -35.879 57.388 -34.044 -8.317 -0.317 -1.049 C3D BYC 17 BYC O3D O3D O 0 1 N N N -35.211 58.171 -33.087 -8.609 -0.391 -2.446 O3D BYC 18 BYC P3D P3D P 0 1 N N N -33.655 58.529 -33.246 -9.697 0.553 -3.165 P3D BYC 19 BYC C3P C3P C 0 1 N N N -33.899 46.473 -30.043 10.376 0.117 -0.813 C3P BYC 20 BYC C4A C4A C 0 1 Y N N -37.662 53.970 -31.122 -7.370 -4.615 0.672 C4A BYC 21 BYC O4A O4A O 0 1 N N N -34.226 53.853 -36.838 -1.786 2.740 3.128 O4A BYC 22 BYC C4B C4B C 0 1 Y N N -35.308 40.861 -25.928 16.337 -3.621 -2.184 C4B BYC 23 BYC C4D C4D C 0 1 N N R -37.337 57.831 -33.876 -6.813 -0.062 -0.825 C4D BYC 24 BYC O4D O4D O 0 1 N N N -37.893 56.907 -32.889 -6.302 -1.162 -0.051 O4D BYC 25 BYC N4P N4P N 0 1 N N N -33.828 46.415 -31.494 9.297 0.575 0.066 N4P BYC 26 BYC O57 O57 O 0 1 N N N -32.155 44.124 -27.620 13.149 -2.532 1.146 O57 BYC 27 BYC O5A O5A O 0 1 N N N -35.634 54.250 -38.919 -2.277 4.908 1.934 O5A BYC 28 BYC C5B C5B C 0 1 Y N N -34.579 40.681 -24.757 17.033 -4.430 -1.303 C5B BYC 29 BYC C5D C5D C 0 1 N N N -38.143 57.758 -35.194 -6.615 1.250 -0.063 C5D BYC 30 BYC O5D O5D O 0 1 N N N -38.247 56.387 -35.679 -5.219 1.536 0.037 O5D BYC 31 BYC C5M C5M C 0 1 Y N N -38.516 52.882 -31.312 -7.116 -5.157 1.942 C5M BYC 32 BYC C5P C5P C 0 1 N N N -33.257 47.373 -32.187 8.351 1.411 -0.407 C5P BYC 33 BYC O5P O5P O 0 1 N N N -32.772 48.401 -31.691 8.393 1.783 -1.561 O5P BYC 34 BYC C6A C6A C 0 1 Y N N -38.692 51.990 -30.255 -7.357 -6.528 2.139 C6A BYC 35 BYC N6A N6A N 0 1 N N N -39.495 50.936 -30.373 -7.125 -7.118 3.369 N6A BYC 36 BYC O6A O6A O 0 1 N N N -36.527 52.776 -37.069 -0.491 3.425 0.945 O6A BYC 37 BYC C6B C6B C 0 1 Y N N -33.421 41.420 -24.519 16.595 -4.581 0.001 C6B BYC 38 BYC C6P C6P C 0 1 N N N -33.321 47.110 -33.690 7.241 1.882 0.497 C6P BYC 39 BYC N7A N7A N 0 1 Y N N -38.993 52.959 -32.566 -6.667 -4.147 2.725 N7A BYC 40 BYC O7A O7A O 0 1 N N N -33.378 59.636 -32.117 -11.163 0.218 -2.589 O7A BYC 41 BYC C7B C7B C 0 1 Y N N -32.980 42.345 -25.454 15.462 -3.922 0.432 C7B BYC 42 BYC C7P C7P C 0 1 N N N -32.434 48.040 -34.512 6.310 2.813 -0.282 C7P BYC 43 BYC C8A C8A C 0 1 Y N N -38.457 54.048 -33.138 -6.629 -3.046 2.032 C8A BYC 44 BYC O8A O8A O 0 1 N N N -33.543 59.282 -34.646 -9.374 1.972 -2.896 O8A BYC 45 BYC N8P N8P N 0 1 N N N -33.157 49.284 -34.781 5.231 3.271 0.597 N8P BYC 46 BYC N9A N9A N 0 1 Y N N -37.646 54.663 -32.265 -7.054 -3.283 0.759 N9A BYC 47 BYC O9A O9A O 0 1 N N N -32.863 57.256 -33.128 -9.671 0.288 -4.753 O9A BYC 48 BYC C9P C9P C 0 1 N N N -34.067 49.362 -35.750 4.285 4.107 0.124 C9P BYC 49 BYC O9P O9P O 0 1 N N N -34.364 48.428 -36.489 4.378 4.553 -1.000 O9P BYC 50 BYC CAP CAP C 0 1 N N R -34.685 50.747 -35.940 3.113 4.486 0.992 CAP BYC 51 BYC OAP OAP O 0 1 N N N -33.877 51.677 -35.195 3.360 4.069 2.336 OAP BYC 52 BYC CBP CBP C 0 1 N N N -36.172 50.835 -35.525 1.849 3.801 0.469 CBP BYC 53 BYC CCP CCP C 0 1 N N N -36.639 52.291 -35.697 0.690 4.065 1.433 CCP BYC 54 BYC CDP CDP C 0 1 N N N -36.367 50.448 -34.055 1.501 4.359 -0.912 CDP BYC 55 BYC CEP CEP C 0 1 N N N -37.054 49.905 -36.380 2.092 2.294 0.365 CEP BYC 56 BYC H1D H1D H 0 1 N N N -36.300 56.146 -31.592 -6.898 -2.749 -1.278 H1D BYC 57 BYC H2A H2A H 0 1 N N N -36.730 53.410 -27.998 -8.405 -7.309 -0.865 H2A BYC 58 BYC HO2A HO2A H 0 0 N N N -38.903 55.088 -38.518 -4.799 4.195 -0.937 HO2A BYC 59 BYC H2D H2D H 0 1 N N N -36.198 55.256 -34.516 -8.975 -1.547 0.637 H2D BYC 60 BYC HO2D HO2D H 0 0 N N N -34.060 55.320 -33.967 -9.575 -3.385 -0.819 HO2D BYC 61 BYC H2P H2P H 0 1 N N N -32.393 45.541 -28.872 10.743 -1.674 0.326 H2P BYC 62 BYC H2PA H2PA H 0 0 N N N -32.671 44.797 -30.481 11.733 -0.277 0.813 H2PA BYC 63 BYC H3B H3B H 0 1 N N N -35.433 41.946 -27.773 14.656 -2.331 -2.456 H3B BYC 64 BYC H3D H3D H 0 1 N N N -35.401 57.504 -35.028 -8.911 0.465 -0.575 H3D BYC 65 BYC H3P H3P H 0 1 N N N -34.940 46.456 -29.689 10.941 0.977 -1.174 H3P BYC 66 BYC H3PA H3PA H 0 0 N N N -33.435 47.391 -29.653 9.951 -0.420 -1.661 H3PA BYC 67 BYC HO4A HO4A H 0 0 N N N -33.559 53.919 -37.512 -1.544 1.806 3.058 HO4A BYC 68 BYC H4B H4B H 0 1 N N N -36.203 40.284 -26.108 16.684 -3.507 -3.200 H4B BYC 69 BYC H4D H4D H 0 1 N N N -37.391 58.884 -33.564 -6.298 -0.017 -1.785 H4D BYC 70 BYC HN4P HN4P H 0 0 N N N -34.222 45.631 -31.973 9.264 0.277 0.988 HN4P BYC 71 BYC H5B H5B H 0 1 N N N -34.914 39.961 -24.025 17.923 -4.945 -1.634 H5B BYC 72 BYC H5D H5D H 0 1 N N N -39.155 58.148 -35.013 -7.115 2.059 -0.597 H5D BYC 73 BYC H5DA H5DA H 0 0 N N N -37.634 58.366 -35.956 -7.040 1.157 0.936 H5DA BYC 74 BYC HN6A HN6A H 0 0 N N N -39.495 50.419 -29.517 -6.793 -6.585 4.108 HN6A BYC 75 BYC HN6B HN6B H 0 0 N N N -40.424 51.246 -30.575 -7.294 -8.065 3.493 HN6B BYC 76 BYC H6B H6B H 0 1 N N N -32.866 41.272 -23.604 17.143 -5.214 0.683 H6B BYC 77 BYC H6P H6P H 0 1 N N N -32.992 46.076 -33.870 6.677 1.022 0.857 H6P BYC 78 BYC H6PA H6PA H 0 0 N N N -34.361 47.252 -34.018 7.667 2.419 1.345 H6PA BYC 79 BYC HO7A HO7A H 0 0 N N N -33.213 60.475 -32.530 -11.441 -0.697 -2.730 HO7A BYC 80 BYC H7B H7B H 0 1 N N N -32.082 42.917 -25.272 15.123 -4.037 1.451 H7B BYC 81 BYC H7P H7P H 0 1 N N N -31.515 48.263 -33.951 6.875 3.673 -0.642 H7P BYC 82 BYC H7PA H7PA H 0 0 N N N -32.173 47.553 -35.463 5.885 2.276 -1.130 H7PA BYC 83 BYC H8A H8A H 0 1 N N N -38.649 54.379 -34.148 -6.310 -2.086 2.410 H8A BYC 84 BYC HN8P HN8P H 0 0 N N N -32.963 50.092 -34.225 5.198 2.973 1.520 HN8P BYC 85 BYC HO9A HO9A H 0 0 N N N -32.400 57.094 -33.942 -10.303 0.824 -5.251 HO9A BYC 86 BYC HAP HAP H 0 1 N N N -34.690 50.987 -37.014 2.977 5.567 0.966 HAP BYC 87 BYC HOAP HOAP H 0 0 N N N -34.232 52.553 -35.290 3.491 3.115 2.434 HOAP BYC 88 BYC HCP HCP H 0 1 N N N -36.015 52.930 -35.055 0.517 5.139 1.507 HCP BYC 89 BYC HCPA HCPA H 0 0 N N N -37.696 52.351 -35.397 0.938 3.668 2.417 HCPA BYC 90 BYC HDP HDP H 0 1 N N N -37.433 50.521 -33.794 2.291 4.102 -1.617 HDP BYC 91 BYC HDPA HDPA H 0 0 N N N -36.022 49.415 -33.899 0.558 3.928 -1.251 HDPA BYC 92 BYC HDPB HDPB H 0 0 N N N -35.786 51.129 -33.416 1.404 5.443 -0.853 HDPB BYC 93 BYC HEP HEP H 0 1 N N N -38.102 49.994 -36.057 2.340 1.897 1.349 HEP BYC 94 BYC HEPA HEPA H 0 0 N N N -36.971 50.192 -37.439 1.191 1.806 -0.008 HEPA BYC 95 BYC HEPB HEPB H 0 0 N N N -36.719 48.865 -36.255 2.917 2.106 -0.322 HEPB BYC 96 # 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 BYC C6A N1A DOUB Y N 1 BYC N1A C2A SING Y N 2 BYC O1A P1A DOUB N N 3 BYC O2A P1A SING N N 4 BYC P1A O3A SING N N 5 BYC P1A O5D SING N N 6 BYC S1P C1B SING N N 7 BYC C1B O57 DOUB N N 8 BYC C1B C2B SING N N 9 BYC C2D C1D SING N N 10 BYC O4D C1D SING N N 11 BYC C1D N9A SING N N 12 BYC C1D H1D SING N N 13 BYC C2P S1P SING N N 14 BYC N3A C2A DOUB Y N 15 BYC C2A H2A SING N N 16 BYC O2A HO2A SING N N 17 BYC O5A P2A DOUB N N 18 BYC P2A O6A SING N N 19 BYC P2A O4A SING N N 20 BYC P2A O3A SING N N 21 BYC C3B C2B DOUB Y N 22 BYC C2B C7B SING Y N 23 BYC C3D C2D SING N N 24 BYC C2D O2D SING N N 25 BYC C2D H2D SING N N 26 BYC O2D HO2D SING N N 27 BYC C3P C2P SING N N 28 BYC C2P H2P SING N N 29 BYC C2P H2PA SING N N 30 BYC C4A N3A SING Y N 31 BYC C3B C4B SING Y N 32 BYC C3B H3B SING N N 33 BYC C3D C4D SING N N 34 BYC C3D O3D SING N N 35 BYC C3D H3D SING N N 36 BYC P3D O3D SING N N 37 BYC O8A P3D DOUB N N 38 BYC P3D O9A SING N N 39 BYC P3D O7A SING N N 40 BYC N4P C3P SING N N 41 BYC C3P H3P SING N N 42 BYC C3P H3PA SING N N 43 BYC N9A C4A SING Y N 44 BYC C5M C4A DOUB Y N 45 BYC O4A HO4A SING N N 46 BYC C4B C5B DOUB Y N 47 BYC C4B H4B SING N N 48 BYC C5D C4D SING N N 49 BYC C4D O4D SING N N 50 BYC C4D H4D SING N N 51 BYC C5P N4P SING N N 52 BYC N4P HN4P SING N N 53 BYC C5B C6B SING Y N 54 BYC C5B H5B SING N N 55 BYC O5D C5D SING N N 56 BYC C5D H5D SING N N 57 BYC C5D H5DA SING N N 58 BYC N7A C5M SING Y N 59 BYC C5M C6A SING Y N 60 BYC C6P C5P SING N N 61 BYC C5P O5P DOUB N N 62 BYC N6A C6A SING N N 63 BYC N6A HN6A SING N N 64 BYC N6A HN6B SING N N 65 BYC O6A CCP SING N N 66 BYC C7B C6B DOUB Y N 67 BYC C6B H6B SING N N 68 BYC C7P C6P SING N N 69 BYC C6P H6P SING N N 70 BYC C6P H6PA SING N N 71 BYC C8A N7A DOUB Y N 72 BYC O7A HO7A SING N N 73 BYC C7B H7B SING N N 74 BYC N8P C7P SING N N 75 BYC C7P H7P SING N N 76 BYC C7P H7PA SING N N 77 BYC C8A N9A SING Y N 78 BYC C8A H8A SING N N 79 BYC C9P N8P SING N N 80 BYC N8P HN8P SING N N 81 BYC O9A HO9A SING N N 82 BYC O9P C9P DOUB N N 83 BYC CAP C9P SING N N 84 BYC CAP CBP SING N N 85 BYC CAP OAP SING N N 86 BYC CAP HAP SING N N 87 BYC OAP HOAP SING N N 88 BYC CEP CBP SING N N 89 BYC CCP CBP SING N N 90 BYC CBP CDP SING N N 91 BYC CCP HCP SING N N 92 BYC CCP HCPA SING N N 93 BYC CDP HDP SING N N 94 BYC CDP HDPA SING N N 95 BYC CDP HDPB SING N N 96 BYC CEP HEP SING N N 97 BYC CEP HEPA SING N N 98 BYC CEP HEPB SING N N 99 # 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 BYC SMILES ACDLabs 12.01 "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)c4ccccc4" BYC SMILES_CANONICAL CACTVS 3.370 "CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4" BYC SMILES CACTVS 3.370 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4" BYC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccccc4)O" BYC SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4ccccc4)O" BYC InChI InChI 1.03 ;InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1 ; BYC InChIKey InChI 1.03 VEVJTUNLALKRNO-TYHXJLICSA-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 BYC "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-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} benzenecarbothioate (non-preferred name) ; BYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "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] benzenecarbothioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BYC "Create component" 2010-11-17 RCSB BYC "Modify aromatic_flag" 2011-06-04 RCSB BYC "Modify descriptor" 2011-06-04 RCSB #