data_7K9 # _chem_comp.id 7K9 _chem_comp.name "N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H42 N4 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-04 _chem_comp.pdbx_modified_date 2017-04-21 _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 746.760 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7K9 _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 5KHP _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 7K9 C29 C1 C 0 1 N N N 52.973 32.968 40.550 -3.533 2.289 1.876 C29 7K9 1 7K9 C30 C2 C 0 1 N N N 53.551 34.189 39.830 -4.461 1.555 0.906 C30 7K9 2 7K9 C31 C3 C 0 1 N N N 52.478 35.223 39.461 -5.780 1.228 1.610 C31 7K9 3 7K9 N32 N1 N 0 1 N N N 52.522 36.350 40.400 -6.668 0.525 0.680 N32 7K9 4 7K9 C33 C4 C 0 1 N N N 52.164 37.616 40.151 -7.893 0.135 1.084 C33 7K9 5 7K9 O53 O1 O 0 1 N N N 51.763 37.942 39.052 -8.261 0.366 2.220 O53 7K9 6 7K9 C40 C5 C 0 1 Y N N 52.237 38.672 41.228 -8.788 -0.573 0.149 C40 7K9 7 7K9 C41 C6 C 0 1 Y N N 53.402 39.414 41.420 -8.368 -0.841 -1.158 C41 7K9 8 7K9 C42 C7 C 0 1 Y N N 53.467 40.376 42.428 -9.206 -1.502 -2.029 C42 7K9 9 7K9 C43 C8 C 0 1 Y N N 52.362 40.617 43.241 -10.466 -1.904 -1.617 C43 7K9 10 7K9 C44 C9 C 0 1 Y N N 51.180 39.895 43.039 -10.896 -1.647 -0.327 C44 7K9 11 7K9 O51 O51 O 0 1 N N N 50.099 40.145 43.849 -12.135 -2.045 0.069 O51 7K9 12 7K9 C45 C10 C 0 1 Y N N 51.122 38.936 42.017 -10.059 -0.985 0.566 C45 7K9 13 7K9 O50 O50 O 0 1 N N N 49.983 38.212 41.804 -10.475 -0.735 1.834 O50 7K9 14 7K9 H1 H1 H 0 1 N N N 53.782 32.246 40.736 -3.336 1.655 2.740 H1 7K9 15 7K9 H4 H4 H 0 1 N N N 54.046 33.852 38.908 -4.658 2.189 0.041 H4 7K9 16 7K9 H6 H6 H 0 1 N N N 52.663 35.591 38.441 -5.582 0.593 2.474 H6 7K9 17 7K9 H8 H8 H 0 1 N N N 52.854 36.152 41.322 -6.374 0.340 -0.225 H8 7K9 18 7K9 H13 H13 H 0 1 N N N 49.308 38.497 42.409 -10.932 0.111 1.938 H13 7K9 19 7K9 N1 N2 N 0 1 N N N ? ? ? -2.271 2.602 1.202 N1 7K9 20 7K9 C2 C11 C 0 1 N N N ? ? ? -2.131 3.768 0.541 C2 7K9 21 7K9 C3 C12 C 0 1 Y N N ? ? ? -0.824 4.138 -0.034 C3 7K9 22 7K9 C4 C13 C 0 1 N N N ? ? ? -1.160 1.648 1.247 C4 7K9 23 7K9 C5 C14 C 0 1 N N N ? ? ? -1.187 0.774 -0.008 C5 7K9 24 7K9 C6 C15 C 0 1 N N N ? ? ? -0.027 -0.222 0.039 C6 7K9 25 7K9 C7 C16 C 0 1 N N N ? ? ? -0.054 -1.096 -1.217 C7 7K9 26 7K9 N2 N3 N 0 1 N N N ? ? ? 1.056 -2.050 -1.172 N2 7K9 27 7K9 C9 C17 C 0 1 N N N ? ? ? 0.884 -3.259 -0.601 C9 7K9 28 7K9 C10 C18 C 0 1 Y N N ? ? ? 1.962 -4.265 -0.663 C10 7K9 29 7K9 C11 C19 C 0 1 N N N ? ? ? 2.355 -1.691 -1.748 C11 7K9 30 7K9 C12 C20 C 0 1 N N N ? ? ? 3.266 -1.142 -0.648 C12 7K9 31 7K9 C13 C21 C 0 1 N N N ? ? ? 4.622 -0.767 -1.249 C13 7K9 32 7K9 N3 N4 N 0 1 N N N ? ? ? 5.494 -0.241 -0.196 N3 7K9 33 7K9 C15 C22 C 0 1 N N N ? ? ? 6.747 0.156 -0.495 C15 7K9 34 7K9 C16 C23 C 0 1 Y N N ? ? ? 7.626 0.685 0.565 C16 7K9 35 7K9 C1 C24 C 0 1 Y N N ? ? ? 0.315 4.173 0.776 C1 7K9 36 7K9 C8 C25 C 0 1 Y N N ? ? ? 1.534 4.520 0.236 C8 7K9 37 7K9 C14 C26 C 0 1 Y N N ? ? ? 1.640 4.835 -1.109 C14 7K9 38 7K9 C17 C27 C 0 1 Y N N ? ? ? 0.521 4.805 -1.924 C17 7K9 39 7K9 C18 C28 C 0 1 Y N N ? ? ? -0.716 4.451 -1.394 C18 7K9 40 7K9 C19 C29 C 0 1 Y N N ? ? ? 7.163 0.776 1.881 C19 7K9 41 7K9 C20 C30 C 0 1 Y N N ? ? ? 7.986 1.271 2.869 C20 7K9 42 7K9 C21 C31 C 0 1 Y N N ? ? ? 9.274 1.681 2.566 C21 7K9 43 7K9 C22 C32 C 0 1 Y N N ? ? ? 9.747 1.597 1.267 C22 7K9 44 7K9 C23 C33 C 0 1 Y N N ? ? ? 8.929 1.094 0.260 C23 7K9 45 7K9 O1 O4 O 0 1 N N N ? ? ? -3.083 4.515 0.417 O1 7K9 46 7K9 O3 O3 O 0 1 N N N ? ? ? 7.153 0.079 -1.639 O3 7K9 47 7K9 O2 O6 O 0 1 N N N ? ? ? -0.160 -3.520 -0.035 O2 7K9 48 7K9 C24 C34 C 0 1 Y N N ? ? ? 2.497 -4.646 -1.897 C24 7K9 49 7K9 C25 C35 C 0 1 Y N N ? ? ? 3.503 -5.586 -1.950 C25 7K9 50 7K9 C26 C36 C 0 1 Y N N ? ? ? 3.990 -6.157 -0.786 C26 7K9 51 7K9 C27 C37 C 0 1 Y N N ? ? ? 3.470 -5.790 0.443 C27 7K9 52 7K9 C28 C38 C 0 1 Y N N ? ? ? 2.457 -4.838 0.514 C28 7K9 53 7K9 O4 O7 O 0 1 N N N ? ? ? -1.815 4.420 -2.190 O4 7K9 54 7K9 O5 O5 O 0 1 N N N ? ? ? 0.633 5.116 -3.243 O5 7K9 55 7K9 O6 O9 O 0 1 N N N ? ? ? 9.390 1.010 -1.014 O6 7K9 56 7K9 O7 O10 O 0 1 N N N ? ? ? 11.013 2.002 0.977 O7 7K9 57 7K9 H12 H12 H 0 1 N N N ? ? ? -0.216 2.191 1.291 H12 7K9 58 7K9 H14 H14 H 0 1 N N N ? ? ? -1.258 1.018 2.131 H14 7K9 59 7K9 H15 H15 H 0 1 N N N ? ? ? -2.131 0.231 -0.053 H15 7K9 60 7K9 H16 H16 H 0 1 N N N ? ? ? -1.089 1.405 -0.892 H16 7K9 61 7K9 H17 H17 H 0 1 N N N ? ? ? 0.917 0.321 0.083 H17 7K9 62 7K9 H18 H18 H 0 1 N N N ? ? ? -0.125 -0.853 0.922 H18 7K9 63 7K9 H19 H19 H 0 1 N N N ? ? ? -0.998 -1.639 -1.261 H19 7K9 64 7K9 H20 H20 H 0 1 N N N ? ? ? 0.044 -0.466 -2.101 H20 7K9 65 7K9 H21 H21 H 0 1 N N N ? ? ? 2.812 -2.575 -2.192 H21 7K9 66 7K9 H22 H22 H 0 1 N N N ? ? ? 2.213 -0.930 -2.516 H22 7K9 67 7K9 H23 H23 H 0 1 N N N ? ? ? 2.808 -0.258 -0.204 H23 7K9 68 7K9 H24 H24 H 0 1 N N N ? ? ? 3.407 -1.903 0.120 H24 7K9 69 7K9 H25 H25 H 0 1 N N N ? ? ? 5.080 -1.651 -1.693 H25 7K9 70 7K9 H26 H26 H 0 1 N N N ? ? ? 4.481 -0.006 -2.017 H26 7K9 71 7K9 H27 H27 H 0 1 N N N ? ? ? 5.170 -0.179 0.716 H27 7K9 72 7K9 H28 H28 H 0 1 N N N ? ? ? 0.239 3.929 1.826 H28 7K9 73 7K9 H29 H29 H 0 1 N N N ? ? ? 2.412 4.547 0.865 H29 7K9 74 7K9 H30 H30 H 0 1 N N N ? ? ? 2.599 5.106 -1.523 H30 7K9 75 7K9 H31 H31 H 0 1 N N N ? ? ? 6.159 0.458 2.124 H31 7K9 76 7K9 H32 H32 H 0 1 N N N ? ? ? 7.625 1.340 3.884 H32 7K9 77 7K9 H33 H33 H 0 1 N N N ? ? ? 9.912 2.069 3.346 H33 7K9 78 7K9 H34 H34 H 0 1 N N N ? ? ? 2.121 -4.204 -2.808 H34 7K9 79 7K9 H35 H35 H 0 1 N N N ? ? ? 3.913 -5.879 -2.905 H35 7K9 80 7K9 H36 H36 H 0 1 N N N ? ? ? 4.778 -6.893 -0.838 H36 7K9 81 7K9 H39 H39 H 0 1 N N N ? ? ? -1.972 3.563 -2.610 H39 7K9 82 7K9 H40 H40 H 0 1 N N N ? ? ? 0.824 4.358 -3.811 H40 7K9 83 7K9 H41 H41 H 0 1 N N N ? ? ? 9.824 0.171 -1.221 H41 7K9 84 7K9 H42 H42 H 0 1 N N N ? ? ? 11.677 1.303 1.055 H42 7K9 85 7K9 O8 O8 O 0 1 N N N ? ? ? 1.946 -4.474 1.718 O8 7K9 86 7K9 H38 H38 H 0 1 N N N ? ? ? 2.403 -3.730 2.132 H38 7K9 87 7K9 O9 O12 O 0 1 N N N ? ? ? 3.952 -6.356 1.582 O9 7K9 88 7K9 H2 H2 H 0 1 N N N 52.541 33.290 41.509 -4.009 3.213 2.204 H2 7K9 89 7K9 H3 H3 H 0 1 N N N 54.290 34.669 40.489 -3.986 0.631 0.577 H3 7K9 90 7K9 H9 H9 H 0 1 N N N 51.486 34.750 39.506 -6.255 2.152 1.938 H9 7K9 91 7K9 H5 H5 H 0 1 N N N 54.259 39.243 40.785 -7.387 -0.530 -1.484 H5 7K9 92 7K9 H7 H7 H 0 1 N N N 54.378 40.936 42.579 -8.879 -1.707 -3.037 H7 7K9 93 7K9 H10 H10 H 0 1 N N N 52.417 41.358 44.024 -11.117 -2.421 -2.307 H10 7K9 94 7K9 H11 H11 H 0 1 N N N 50.324 40.821 44.478 -12.160 -2.933 0.450 H11 7K9 95 7K9 H37 H37 H 0 1 N N N ? ? ? 4.695 -5.877 1.975 H37 7K9 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 7K9 O53 C33 DOUB N N 1 7K9 C31 C30 SING N N 2 7K9 C31 N32 SING N N 3 7K9 C30 C29 SING N N 4 7K9 C33 N32 SING N N 5 7K9 C33 C40 SING N N 6 7K9 C40 C41 DOUB Y N 7 7K9 C40 C45 SING Y N 8 7K9 C41 C42 SING Y N 9 7K9 O50 C45 SING N N 10 7K9 C45 C44 DOUB Y N 11 7K9 C42 C43 DOUB Y N 12 7K9 C44 C43 SING Y N 13 7K9 C44 O51 SING N N 14 7K9 C29 H1 SING N N 15 7K9 C30 H4 SING N N 16 7K9 C31 H6 SING N N 17 7K9 N32 H8 SING N N 18 7K9 O50 H13 SING N N 19 7K9 C29 N1 SING N N 20 7K9 N1 C2 SING N N 21 7K9 C2 C3 SING N N 22 7K9 N1 C4 SING N N 23 7K9 C4 C5 SING N N 24 7K9 C5 C6 SING N N 25 7K9 C6 C7 SING N N 26 7K9 C7 N2 SING N N 27 7K9 N2 C9 SING N N 28 7K9 C9 C10 SING N N 29 7K9 N2 C11 SING N N 30 7K9 C11 C12 SING N N 31 7K9 C12 C13 SING N N 32 7K9 C13 N3 SING N N 33 7K9 N3 C15 SING N N 34 7K9 C15 C16 SING N N 35 7K9 C3 C1 SING Y N 36 7K9 C1 C8 DOUB Y N 37 7K9 C8 C14 SING Y N 38 7K9 C14 C17 DOUB Y N 39 7K9 C17 C18 SING Y N 40 7K9 C18 C3 DOUB Y N 41 7K9 C16 C19 SING Y N 42 7K9 C19 C20 DOUB Y N 43 7K9 C20 C21 SING Y N 44 7K9 C21 C22 DOUB Y N 45 7K9 C22 C23 SING Y N 46 7K9 C23 C16 DOUB Y N 47 7K9 C2 O1 DOUB N N 48 7K9 C15 O3 DOUB N N 49 7K9 C9 O2 DOUB N N 50 7K9 C10 C24 SING Y N 51 7K9 C24 C25 DOUB Y N 52 7K9 C25 C26 SING Y N 53 7K9 C26 C27 DOUB Y N 54 7K9 C27 C28 SING Y N 55 7K9 C28 C10 DOUB Y N 56 7K9 C18 O4 SING N N 57 7K9 C17 O5 SING N N 58 7K9 C23 O6 SING N N 59 7K9 C22 O7 SING N N 60 7K9 C4 H12 SING N N 61 7K9 C4 H14 SING N N 62 7K9 C5 H15 SING N N 63 7K9 C5 H16 SING N N 64 7K9 C6 H17 SING N N 65 7K9 C6 H18 SING N N 66 7K9 C7 H19 SING N N 67 7K9 C7 H20 SING N N 68 7K9 C11 H21 SING N N 69 7K9 C11 H22 SING N N 70 7K9 C12 H23 SING N N 71 7K9 C12 H24 SING N N 72 7K9 C13 H25 SING N N 73 7K9 C13 H26 SING N N 74 7K9 N3 H27 SING N N 75 7K9 C1 H28 SING N N 76 7K9 C8 H29 SING N N 77 7K9 C14 H30 SING N N 78 7K9 C19 H31 SING N N 79 7K9 C20 H32 SING N N 80 7K9 C21 H33 SING N N 81 7K9 C24 H34 SING N N 82 7K9 C25 H35 SING N N 83 7K9 C26 H36 SING N N 84 7K9 O4 H39 SING N N 85 7K9 O5 H40 SING N N 86 7K9 O6 H41 SING N N 87 7K9 O7 H42 SING N N 88 7K9 C28 O8 SING N N 89 7K9 O8 H38 SING N N 90 7K9 C27 O9 SING N N 91 7K9 C29 H2 SING N N 92 7K9 C30 H3 SING N N 93 7K9 C31 H9 SING N N 94 7K9 C41 H5 SING N N 95 7K9 C42 H7 SING N N 96 7K9 C43 H10 SING N N 97 7K9 O51 H11 SING N N 98 7K9 O9 H37 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 7K9 SMILES ACDLabs 12.01 "C(N(C(c1cccc(c1O)O)=O)CCCCN(C(c2cccc(c2O)O)=O)CCCNC(c3cccc(c3O)O)=O)CCNC(c4cccc(O)c4O)=O" 7K9 InChI InChI 1.03 "InChI=1S/C38H42N4O12/c43-27-13-3-9-23(31(27)47)35(51)39-17-7-21-41(37(53)25-11-5-15-29(45)33(25)49)19-1-2-20-42(38(54)26-12-6-16-30(46)34(26)50)22-8-18-40-36(52)24-10-4-14-28(44)32(24)48/h3-6,9-16,43-50H,1-2,7-8,17-22H2,(H,39,51)(H,40,52)" 7K9 InChIKey InChI 1.03 WNIXXCINEMCWIS-UHFFFAOYSA-N 7K9 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc(O)c3O)C(=O)c4cccc(O)c4O)c1O" 7K9 SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc(O)c3O)C(=O)c4cccc(O)c4O)c1O" 7K9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)O)C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(c2O)O)C(=O)c3cccc(c3O)O)C(=O)c4cccc(c4O)O" 7K9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)O)C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(c2O)O)C(=O)c3cccc(c3O)O)C(=O)c4cccc(c4O)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 7K9 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)" 7K9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[[2,3-bis(oxidanyl)phenyl]carbonyl-[4-[[2,3-bis(oxidanyl)phenyl]carbonyl-[3-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propyl]amino]butyl]amino]propyl]-2,3-bis(oxidanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7K9 "Create component" 2016-11-04 RCSB 7K9 "Initial release" 2017-04-26 RCSB #