data_BWH # _chem_comp.id BWH _chem_comp.name albicidin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H38 N6 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-25 _chem_comp.pdbx_modified_date 2018-08-10 _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 842.806 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWH _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 6ET8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BWH N N1 N 0 1 N N N 12.149 88.953 52.554 -10.625 0.080 -0.246 N BWH 1 BWH C C1 C 0 1 N N N 10.816 89.813 50.413 -12.784 -1.816 0.093 C BWH 2 BWH O O1 O 0 1 N N N 4.823 90.959 47.995 -14.926 -7.445 0.764 O BWH 3 BWH C1 C2 C 0 1 N N N 10.137 89.910 51.731 -11.375 -2.236 -0.239 C1 BWH 4 BWH C10 C3 C 0 1 Y N N 13.277 88.632 53.352 -9.612 1.034 -0.296 C10 BWH 5 BWH C11 C4 C 0 1 Y N N 13.540 89.043 54.657 -9.862 2.285 -0.851 C11 BWH 6 BWH C12 C5 C 0 1 Y N N 14.716 88.666 55.285 -8.862 3.230 -0.901 C12 BWH 7 BWH C13 C6 C 0 1 Y N N 15.650 87.867 54.620 -7.595 2.932 -0.394 C13 BWH 8 BWH C14 C7 C 0 1 Y N N 15.368 87.447 53.326 -7.347 1.674 0.164 C14 BWH 9 BWH C15 C8 C 0 1 Y N N 14.197 87.824 52.696 -8.352 0.736 0.216 C15 BWH 10 BWH C16 C9 C 0 1 N N N 16.973 87.466 55.175 -6.520 3.942 -0.447 C16 BWH 11 BWH C17 C10 C 0 1 N N S 18.258 86.974 57.225 -4.232 4.656 -0.009 C17 BWH 12 BWH C18 C11 C 0 1 N N N 18.841 85.619 56.748 -4.340 5.579 1.206 C18 BWH 13 BWH C19 C12 C 0 1 N N N 20.198 85.552 56.175 -5.596 6.342 1.133 C19 BWH 14 BWH C2 C13 C 0 1 N N N 8.836 90.190 51.864 -11.079 -3.544 -0.389 C2 BWH 15 BWH C20 C14 C 0 1 N N N 19.265 88.119 57.113 -2.892 3.966 0.001 C20 BWH 16 BWH C21 C15 C 0 1 Y N N 21.605 88.462 56.405 -0.523 4.055 -0.135 C21 BWH 17 BWH C22 C16 C 0 1 Y N N 22.798 88.114 57.023 0.482 4.601 -0.927 C22 BWH 18 BWH C23 C17 C 0 1 Y N N 23.894 88.939 56.908 1.704 3.973 -1.022 C23 BWH 19 BWH C24 C18 C 0 1 Y N N 23.793 90.146 56.223 1.933 2.785 -0.322 C24 BWH 20 BWH C25 C19 C 0 1 Y N N 22.627 90.435 55.523 0.921 2.239 0.472 C25 BWH 21 BWH C26 C20 C 0 1 Y N N 21.530 89.610 55.629 -0.296 2.875 0.567 C26 BWH 22 BWH C27 C21 C 0 1 N N N 24.877 91.158 56.245 3.241 2.109 -0.422 C27 BWH 23 BWH C28 C22 C 0 1 Y N N 27.310 91.406 55.998 4.725 0.373 0.235 C28 BWH 24 BWH C29 C23 C 0 1 Y N N 28.460 90.724 55.602 4.852 -1.001 0.414 C29 BWH 25 BWH C3 C24 C 0 1 Y N N 7.866 90.409 50.788 -12.091 -4.567 -0.089 C3 BWH 26 BWH C30 C25 C 0 1 Y N N 29.671 91.369 55.565 6.109 -1.589 0.390 C30 BWH 27 BWH C31 C26 C 0 1 Y N N 29.767 92.730 55.921 7.246 -0.794 0.184 C31 BWH 28 BWH C32 C27 C 0 1 Y N N 28.612 93.404 56.310 7.105 0.586 0.005 C32 BWH 29 BWH C33 C28 C 0 1 Y N N 27.396 92.747 56.368 5.855 1.161 0.030 C33 BWH 30 BWH C34 C29 C 0 1 N N N 31.035 93.505 55.989 8.583 -1.410 0.157 C34 BWH 31 BWH C35 C30 C 0 1 Y N N 33.481 93.310 55.671 10.932 -1.237 -0.160 C35 BWH 32 BWH C36 C31 C 0 1 Y N N 34.491 92.417 55.289 12.072 -0.522 0.194 C36 BWH 33 BWH C37 C32 C 0 1 Y N N 35.802 92.854 55.201 13.323 -1.111 0.077 C37 BWH 34 BWH C38 C33 C 0 1 Y N N 36.130 94.194 55.492 13.431 -2.426 -0.399 C38 BWH 35 BWH C39 C34 C 0 1 Y N N 35.116 95.073 55.874 12.276 -3.135 -0.752 C39 BWH 36 BWH C4 C35 C 0 1 Y N N 7.682 89.503 49.741 -12.136 -5.751 -0.835 C4 BWH 37 BWH C40 C36 C 0 1 Y N N 33.806 94.636 55.963 11.040 -2.544 -0.627 C40 BWH 38 BWH C41 C37 C 0 1 N N N 37.543 94.665 55.372 14.753 -3.059 -0.528 C41 BWH 39 BWH C42 C38 C 0 1 N N N 33.763 90.928 53.613 11.813 0.924 2.066 C42 BWH 40 BWH C43 C39 C 0 1 N N N 28.638 88.494 56.309 3.112 -2.307 -0.548 C43 BWH 41 BWH C5 C40 C 0 1 Y N N 6.675 89.678 48.809 -13.083 -6.707 -0.546 C5 BWH 42 BWH C6 C41 C 0 1 Y N N 5.831 90.775 48.902 -13.994 -6.499 0.484 C6 BWH 43 BWH C7 C42 C 0 1 Y N N 6.014 91.698 49.918 -13.953 -5.325 1.227 C7 BWH 44 BWH C8 C43 C 0 1 Y N N 7.023 91.514 50.845 -13.010 -4.362 0.947 C8 BWH 45 BWH C9 C44 C 0 1 N N N 11.023 89.624 52.881 -10.330 -1.226 -0.397 C9 BWH 46 BWH N1 N2 N 0 1 N N N 17.036 87.312 56.509 -5.298 3.653 0.043 N1 BWH 47 BWH N2 N3 N 0 1 N N N 21.272 85.560 55.736 -6.566 6.931 1.076 N2 BWH 48 BWH N3 N4 N 0 1 N N N 20.465 87.720 56.702 -1.759 4.694 -0.041 N3 BWH 49 BWH N4 N5 N 0 1 N N N 26.110 90.670 55.991 3.460 0.963 0.253 N4 BWH 50 BWH N5 N6 N 0 1 N N N 32.162 92.801 55.750 9.674 -0.643 -0.041 N5 BWH 51 BWH O1 O2 O 0 1 N N N 10.717 89.958 54.027 -9.192 -1.566 -0.665 O1 BWH 52 BWH O10 O3 O 0 1 N N N 30.750 90.656 55.182 6.238 -2.930 0.565 O10 BWH 53 BWH O11 O4 O 0 1 N N N 28.339 89.397 55.247 3.746 -1.768 0.614 O11 BWH 54 BWH O2 O5 O 0 1 N N N 17.936 87.276 54.424 -6.737 5.035 -0.932 O2 BWH 55 BWH O3 O6 O 0 1 N N N 18.973 89.288 57.354 -2.834 2.755 0.048 O3 BWH 56 BWH O4 O7 O 0 1 N N N 24.617 92.346 56.433 4.120 2.585 -1.114 O4 BWH 57 BWH O5 O8 O 0 1 N N N 31.011 94.713 56.218 8.703 -2.610 0.314 O5 BWH 58 BWH O6 O9 O 0 1 N N N 37.853 95.825 55.605 14.854 -4.323 -0.985 O6 BWH 59 BWH O7 O10 O 0 1 N N N 38.392 93.753 55.000 15.754 -2.442 -0.221 O7 BWH 60 BWH O8 O11 O 0 1 N N N 36.755 91.960 54.837 14.438 -0.417 0.420 O8 BWH 61 BWH O9 O12 O 0 1 N N N 34.150 91.114 54.978 11.961 0.754 0.655 O9 BWH 62 BWH H1 H1 H 0 1 N N N 12.194 88.635 51.607 -11.544 0.355 -0.100 H1 BWH 63 BWH H2 H2 H 0 1 N N N 11.879 89.574 50.564 -12.892 -1.726 1.174 H2 BWH 64 BWH H3 H3 H 0 1 N N N 10.344 89.020 49.815 -12.996 -0.854 -0.375 H3 BWH 65 BWH H4 H4 H 0 1 N N N 10.728 90.773 49.884 -13.484 -2.563 -0.281 H4 BWH 66 BWH H5 H5 H 0 1 N N N 4.347 91.754 48.207 -14.638 -8.100 1.415 H5 BWH 67 BWH H6 H6 H 0 1 N N N 12.824 89.658 55.181 -10.842 2.515 -1.243 H6 BWH 68 BWH H7 H7 H 0 1 N N N 14.912 88.992 56.296 -9.057 4.201 -1.333 H7 BWH 69 BWH H8 H8 H 0 1 N N N 16.074 86.817 52.805 -6.368 1.441 0.557 H8 BWH 70 BWH H9 H9 H 0 1 N N N 13.996 87.489 51.689 -8.161 -0.236 0.647 H9 BWH 71 BWH H10 H10 H 0 1 N N N 18.010 86.860 58.291 -4.331 5.244 -0.922 H10 BWH 72 BWH H11 H11 H 0 1 N N N 18.155 85.233 55.980 -4.330 4.982 2.118 H11 BWH 73 BWH H12 H12 H 0 1 N N N 18.832 84.947 57.619 -3.496 6.269 1.214 H12 BWH 74 BWH H13 H13 H 0 1 N N N 8.460 90.263 52.874 -10.098 -3.840 -0.731 H13 BWH 75 BWH H14 H14 H 0 1 N N N 22.866 87.199 57.592 0.304 5.519 -1.468 H14 BWH 76 BWH H15 H15 H 0 1 N N N 24.835 88.649 57.351 2.484 4.397 -1.637 H15 BWH 77 BWH H16 H16 H 0 1 N N N 22.582 91.311 54.893 1.096 1.324 1.018 H16 BWH 78 BWH H17 H17 H 0 1 N N N 20.615 89.855 55.110 -1.079 2.454 1.181 H17 BWH 79 BWH H18 H18 H 0 1 N N N 28.666 94.451 56.569 7.978 1.202 -0.154 H18 BWH 80 BWH H19 H19 H 0 1 N N N 26.513 93.273 56.700 5.750 2.226 -0.109 H19 BWH 81 BWH H20 H20 H 0 1 N N N 35.355 96.101 56.102 12.356 -4.147 -1.119 H20 BWH 82 BWH H21 H21 H 0 1 N N N 8.339 88.650 49.658 -11.430 -5.913 -1.635 H21 BWH 83 BWH H22 H22 H 0 1 N N N 33.030 95.325 56.260 10.151 -3.095 -0.895 H22 BWH 84 BWH H23 H23 H 0 1 N N N 33.508 89.871 53.444 12.680 0.503 2.575 H23 BWH 85 BWH H24 H24 H 0 1 N N N 32.888 91.556 53.391 11.735 1.986 2.298 H24 BWH 86 BWH H25 H25 H 0 1 N N N 34.596 91.214 52.954 10.911 0.412 2.401 H25 BWH 87 BWH H26 H26 H 0 1 N N N 28.521 87.459 55.955 3.816 -2.943 -1.084 H26 BWH 88 BWH H27 H27 H 0 1 N N N 29.674 88.652 56.644 2.245 -2.896 -0.249 H27 BWH 89 BWH H28 H28 H 0 1 N N N 27.950 88.674 57.148 2.791 -1.493 -1.198 H28 BWH 90 BWH H29 H29 H 0 1 N N N 6.546 88.962 48.011 -13.119 -7.621 -1.120 H29 BWH 91 BWH H30 H30 H 0 1 N N N 5.369 92.561 49.986 -14.663 -5.168 2.026 H30 BWH 92 BWH H31 H31 H 0 1 N N N 7.160 92.243 51.630 -12.977 -3.452 1.528 H31 BWH 93 BWH H32 H32 H 0 1 N N N 16.197 87.436 57.039 -5.125 2.781 0.431 H32 BWH 94 BWH H33 H33 H 0 1 N N N 20.564 86.731 56.588 -1.803 5.662 -0.007 H33 BWH 95 BWH H34 H34 H 0 1 N N N 26.177 89.695 55.778 2.739 0.549 0.752 H34 BWH 96 BWH H35 H35 H 0 1 N N N 32.054 91.816 55.614 9.585 0.321 -0.100 H35 BWH 97 BWH H36 H36 H 0 1 N N N 31.520 91.212 55.198 6.201 -3.439 -0.256 H36 BWH 98 BWH H37 H37 H 0 1 N N N 38.787 95.937 55.471 15.743 -4.696 -1.052 H37 BWH 99 BWH H38 H38 H 0 1 N N N 37.600 92.393 54.804 14.696 -0.520 1.347 H38 BWH 100 # 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 BWH O C6 SING N N 1 BWH C5 C6 DOUB Y N 2 BWH C5 C4 SING Y N 3 BWH C6 C7 SING Y N 4 BWH C4 C3 DOUB Y N 5 BWH C7 C8 DOUB Y N 6 BWH C C1 SING N N 7 BWH C3 C8 SING Y N 8 BWH C3 C2 SING N N 9 BWH C1 C2 DOUB N E 10 BWH C1 C9 SING N N 11 BWH N C9 SING N N 12 BWH N C10 SING N N 13 BWH C15 C14 DOUB Y N 14 BWH C15 C10 SING Y N 15 BWH C9 O1 DOUB N N 16 BWH C14 C13 SING Y N 17 BWH C10 C11 DOUB Y N 18 BWH C42 O9 SING N N 19 BWH O2 C16 DOUB N N 20 BWH C13 C16 SING N N 21 BWH C13 C12 DOUB Y N 22 BWH C11 C12 SING Y N 23 BWH O8 C37 SING N N 24 BWH O9 C36 SING N N 25 BWH O7 C41 DOUB N N 26 BWH C16 N1 SING N N 27 BWH O10 C30 SING N N 28 BWH C37 C36 DOUB Y N 29 BWH C37 C38 SING Y N 30 BWH O11 C29 SING N N 31 BWH O11 C43 SING N N 32 BWH C36 C35 SING Y N 33 BWH C41 C38 SING N N 34 BWH C41 O6 SING N N 35 BWH C38 C39 DOUB Y N 36 BWH C25 C26 DOUB Y N 37 BWH C25 C24 SING Y N 38 BWH C30 C29 DOUB Y N 39 BWH C30 C31 SING Y N 40 BWH C29 C28 SING Y N 41 BWH C26 C21 SING Y N 42 BWH C35 N5 SING N N 43 BWH C35 C40 DOUB Y N 44 BWH N2 C19 TRIP N N 45 BWH N5 C34 SING N N 46 BWH C39 C40 SING Y N 47 BWH C31 C34 SING N N 48 BWH C31 C32 DOUB Y N 49 BWH C34 O5 DOUB N N 50 BWH N4 C28 SING N N 51 BWH N4 C27 SING N N 52 BWH C28 C33 DOUB Y N 53 BWH C19 C18 SING N N 54 BWH C24 C27 SING N N 55 BWH C24 C23 DOUB Y N 56 BWH C27 O4 DOUB N N 57 BWH C32 C33 SING Y N 58 BWH C21 N3 SING N N 59 BWH C21 C22 DOUB Y N 60 BWH N1 C17 SING N N 61 BWH N3 C20 SING N N 62 BWH C18 C17 SING N N 63 BWH C23 C22 SING Y N 64 BWH C20 C17 SING N N 65 BWH C20 O3 DOUB N N 66 BWH N H1 SING N N 67 BWH C H2 SING N N 68 BWH C H3 SING N N 69 BWH C H4 SING N N 70 BWH O H5 SING N N 71 BWH C11 H6 SING N N 72 BWH C12 H7 SING N N 73 BWH C14 H8 SING N N 74 BWH C15 H9 SING N N 75 BWH C17 H10 SING N N 76 BWH C18 H11 SING N N 77 BWH C18 H12 SING N N 78 BWH C2 H13 SING N N 79 BWH C22 H14 SING N N 80 BWH C23 H15 SING N N 81 BWH C25 H16 SING N N 82 BWH C26 H17 SING N N 83 BWH C32 H18 SING N N 84 BWH C33 H19 SING N N 85 BWH C39 H20 SING N N 86 BWH C4 H21 SING N N 87 BWH C40 H22 SING N N 88 BWH C42 H23 SING N N 89 BWH C42 H24 SING N N 90 BWH C42 H25 SING N N 91 BWH C43 H26 SING N N 92 BWH C43 H27 SING N N 93 BWH C43 H28 SING N N 94 BWH C5 H29 SING N N 95 BWH C7 H30 SING N N 96 BWH C8 H31 SING N N 97 BWH N1 H32 SING N N 98 BWH N3 H33 SING N N 99 BWH N4 H34 SING N N 100 BWH N5 H35 SING N N 101 BWH O10 H36 SING N N 102 BWH O6 H37 SING N N 103 BWH O8 H38 SING N N 104 # 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 BWH InChI InChI 1.03 ;InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)/b23-22+/t34-/m0/s1 ; BWH InChIKey InChI 1.03 NZSWNNDHPOTJNH-VEJILBAHSA-N BWH SMILES_CANONICAL CACTVS 3.385 "COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)C(/C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O" BWH SMILES CACTVS 3.385 "COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](CC#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O" BWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=C\c1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@@H](CC#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O" BWH SMILES "OpenEye OEToolkits" 2.0.6 "CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC(CC#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)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 BWH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[4-[[4-[[(2~{S})-3-cyano-2-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]propanoyl]amino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic 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 BWH "Create component" 2017-10-25 EBI BWH "Initial release" 2018-08-15 RCSB #