data_7HG # _chem_comp.id 7HG _chem_comp.name "3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H50 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-12 _chem_comp.pdbx_modified_date 2017-01-20 _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 642.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HG _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 5T9U _chem_comp.pdbx_subcomponent_list "78F VAL MTY" _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 7HG C1 C1 C 0 1 N N R 72.835 51.662 66.857 -3.473 2.195 0.029 C1 78F 1 7HG C2 C2 C 0 1 N N R 73.449 51.990 65.448 -3.860 0.741 0.311 C2 78F 2 7HG C3 C3 C 0 1 N N S 72.741 53.137 64.657 -5.281 0.483 -0.196 C3 78F 3 7HG C4 C4 C 0 1 N N S 73.369 53.295 63.229 -5.650 -0.984 0.047 C4 78F 4 7HG C5 C5 C 0 1 N N N 72.763 54.513 62.571 -4.592 -1.862 -0.575 C5 78F 5 7HG C6 C6 C 0 1 N N N 75.278 61.652 64.736 4.522 -2.979 1.387 C6 78F 6 7HG C7 C7 C 0 1 N N N 75.217 62.043 66.220 5.813 -2.289 0.933 C7 78F 7 7HG C8 C8 C 0 1 N N N 75.792 60.949 67.115 5.487 -0.819 0.637 C8 78F 8 7HG N2 N2 N 0 1 N N N 75.186 59.665 66.752 4.030 -0.690 0.526 N2 78F 9 7HG N3 N3 N 0 1 N N N 75.365 59.201 65.435 3.321 -1.580 -0.226 N3 78F 10 7HG C9 C9 C 0 1 N N S 74.855 60.197 64.454 3.501 -2.954 0.250 C9 78F 11 7HG C10 C10 C 0 1 N N N 75.218 59.728 63.047 2.186 -3.497 0.747 C10 78F 12 7HG O1 O1 O 0 1 N N N 74.365 60.251 62.116 1.591 -4.519 0.113 O1 78F 13 7HG O2 O2 O 0 1 N N N 76.139 58.983 62.759 1.665 -3.010 1.722 O2 78F 14 7HG C25 C25 C 0 1 N N N 74.656 59.865 60.754 0.382 -5.052 0.710 C25 78F 15 7HG C26 C26 C 0 1 N N N 73.639 58.833 60.245 -0.789 -4.909 -0.264 C26 78F 16 7HG C27 C27 C 0 1 N N N 73.925 57.533 60.913 -1.855 -4.042 0.356 C27 78F 17 7HG C28 C28 C 0 1 N N N 73.027 56.675 61.410 -2.738 -3.416 -0.412 C28 78F 18 7HG C29 C29 C 0 1 N N N 73.521 55.470 62.033 -3.772 -2.564 0.198 C29 78F 19 7HG C30 C30 C 0 1 N N N 73.064 52.748 67.921 -2.000 2.376 0.276 C30 78F 20 7HG O6 O6 O 0 1 N N N 72.177 53.136 68.662 -1.325 1.440 0.647 O6 78F 21 7HG C31 C31 C 0 1 N N N 73.409 50.369 67.452 -4.264 3.122 0.953 C31 78F 22 7HG C32 C32 C 0 1 N N N 72.721 54.521 65.354 -5.350 0.785 -1.694 C32 78F 23 7HG O7 O7 O 0 1 N N N 73.137 52.102 62.463 -6.919 -1.263 -0.549 O7 78F 24 7HG O8 O8 O 0 1 N N N 74.855 52.307 65.518 -2.949 -0.134 -0.358 O8 78F 25 7HG C33 C33 C 0 1 N N N 74.070 51.906 61.404 -7.665 -2.280 0.122 C33 78F 26 7HG C34 C34 C 0 1 N N N 75.699 51.387 64.819 -2.457 0.379 -1.598 C34 78F 27 7HG N1 N1 N 0 1 N N N 74.363 53.274 67.949 -1.426 3.602 0.082 N VAL 28 7HG C21 C21 C 0 1 N N S 74.763 54.336 68.878 0.033 3.654 0.335 CA VAL 29 7HG C20 C20 C 0 1 N N N 74.926 55.491 67.893 0.575 2.250 0.250 C VAL 30 7HG O5 O5 O 0 1 N N N 75.813 55.541 67.028 0.201 1.505 -0.631 O VAL 31 7HG C22 C22 C 0 1 N N N 75.986 54.118 69.790 0.294 4.225 1.730 CB VAL 32 7HG C23 C23 C 0 1 N N N 76.226 55.377 70.639 -0.169 5.682 1.781 CG1 VAL 33 7HG C24 C24 C 0 1 N N N 75.756 52.889 70.667 -0.478 3.408 2.768 CG2 VAL 34 7HG C11 C11 C 0 1 N N N 74.437 58.938 67.641 3.390 0.306 1.172 C11 MTY 35 7HG C12 C12 C 0 1 N N S 73.814 57.624 67.162 1.890 0.408 1.078 C12 MTY 36 7HG O3 O3 O 0 1 N N N 74.227 59.296 68.808 4.017 1.113 1.825 O3 MTY 37 7HG C13 C13 C 0 1 N N N 72.309 57.722 66.841 1.423 -0.175 -0.257 C13 MTY 38 7HG C14 C14 C 0 1 Y N N 71.888 58.903 66.027 2.225 0.432 -1.378 C14 MTY 39 7HG C15 C15 C 0 1 Y N N 71.860 58.848 64.619 2.052 -0.019 -2.674 C15 MTY 40 7HG C16 C16 C 0 1 Y N N 71.483 59.984 63.886 2.782 0.540 -3.707 C16 MTY 41 7HG C17 C17 C 0 1 Y N N 71.129 61.158 64.571 3.687 1.551 -3.446 C17 MTY 42 7HG C18 C18 C 0 1 Y N N 71.145 61.206 65.963 3.863 2.005 -2.146 C18 MTY 43 7HG C19 C19 C 0 1 Y N N 71.530 60.077 66.694 3.129 1.443 -1.112 C19 MTY 44 7HG O4 O4 O 0 1 N N N 70.769 62.363 66.601 4.753 2.999 -1.887 O4 MTY 45 7HG N4 N4 N 0 1 N N N 73.989 56.470 67.990 1.485 1.824 1.165 N4 MTY 46 7HG H1 H1 H 0 1 N N N 71.751 51.530 66.729 -3.700 2.436 -1.010 H1 78F 47 7HG H2 H2 H 0 1 N N N 73.338 51.079 64.842 -3.819 0.556 1.385 H2 78F 48 7HG H3 H3 H 0 1 N N N 71.694 52.831 64.515 -5.980 1.127 0.337 H3 78F 49 7HG H4 H4 H 0 1 N N N 74.450 53.457 63.348 -5.700 -1.176 1.118 H4 78F 50 7HG H5 H5 H 0 1 N N N 71.688 54.611 62.535 -4.504 -1.916 -1.650 H5 78F 51 7HG H7 H7 H 0 1 N N N 76.312 61.786 64.385 4.738 -4.012 1.658 H7 78F 52 7HG H8 H8 H 0 1 N N N 74.610 62.322 64.174 4.115 -2.454 2.252 H8 78F 53 7HG H9 H9 H 0 1 N N N 75.795 62.967 66.370 6.561 -2.349 1.724 H9 78F 54 7HG H10 H10 H 0 1 N N N 74.168 62.218 66.500 6.191 -2.772 0.031 H10 78F 55 7HG H11 H11 H 0 1 N N N 76.882 60.894 66.976 5.851 -0.190 1.450 H11 78F 56 7HG H12 H12 H 0 1 N N N 75.567 61.178 68.167 5.957 -0.518 -0.299 H12 78F 57 7HG H13 H13 H 0 1 N N N 74.867 58.341 65.319 3.562 -1.501 -1.202 H13 78F 58 7HG H14 H14 H 0 1 N N N 73.757 60.176 64.517 3.860 -3.581 -0.568 H14 78F 59 7HG H32 H32 H 0 1 N N N 75.664 59.427 60.712 0.529 -6.105 0.946 H32 78F 60 7HG H33 H33 H 0 1 N N N 74.616 60.757 60.111 0.158 -4.503 1.625 H33 78F 61 7HG H34 H34 H 0 1 N N N 72.619 59.162 60.491 -0.439 -4.449 -1.188 H34 78F 62 7HG H35 H35 H 0 1 N N N 73.735 58.721 59.155 -1.203 -5.893 -0.482 H35 78F 63 7HG H36 H36 H 0 1 N N N 74.964 57.254 61.006 -1.903 -3.934 1.433 H36 78F 64 7HG H37 H37 H 0 1 N N N 71.968 56.877 61.347 -2.699 -3.528 -1.483 H37 78F 65 7HG H38 H38 H 0 1 N N N 74.592 55.332 62.066 -3.863 -2.509 1.273 H38 78F 66 7HG H39 H39 H 0 1 N N N 72.951 50.182 68.434 -3.987 4.157 0.752 H39 78F 67 7HG H40 H40 H 0 1 N N N 73.190 49.527 66.779 -5.331 2.990 0.773 H40 78F 68 7HG H41 H41 H 0 1 N N N 74.498 50.471 67.569 -4.038 2.880 1.991 H41 78F 69 7HG H42 H42 H 0 1 N N N 72.282 54.420 66.357 -4.726 0.075 -2.238 H42 78F 70 7HG H43 H43 H 0 1 N N N 73.749 54.903 65.440 -6.382 0.698 -2.036 H43 78F 71 7HG H44 H44 H 0 1 N N N 72.118 55.223 64.759 -4.992 1.798 -1.878 H44 78F 72 7HG H45 H45 H 0 1 N N N 73.827 50.977 60.868 -8.614 -2.433 -0.391 H45 78F 73 7HG H46 H46 H 0 1 N N N 74.018 52.756 60.708 -7.096 -3.210 0.119 H46 78F 74 7HG H47 H47 H 0 1 N N N 75.086 51.834 61.819 -7.854 -1.973 1.151 H47 78F 75 7HG H48 H48 H 0 1 N N N 76.748 51.700 64.922 -3.296 0.649 -2.238 H48 78F 76 7HG H49 H49 H 0 1 N N N 75.574 50.380 65.243 -1.845 1.261 -1.409 H49 78F 77 7HG H50 H50 H 0 1 N N N 75.424 51.373 63.754 -1.853 -0.383 -2.091 H50 78F 78 7HG H6 H6 H 0 1 N N N 75.043 52.911 67.311 -1.935 4.377 -0.201 H VAL 79 7HG H24 H24 H 0 1 N N N 73.906 54.570 69.526 0.514 4.281 -0.415 HA VAL 80 7HG H25 H25 H 0 1 N N N 76.870 53.944 69.159 1.361 4.175 1.949 HB VAL 81 7HG H26 H26 H 0 1 N N N 77.099 55.220 71.290 -1.250 5.724 1.650 HG11 VAL 82 7HG H27 H27 H 0 1 N N N 76.412 56.236 69.977 0.098 6.115 2.745 HG12 VAL 83 7HG H28 H28 H 0 1 N N N 75.339 55.576 71.258 0.316 6.245 0.983 HG13 VAL 84 7HG H29 H29 H 0 1 N N N 76.629 52.734 71.318 -0.148 2.369 2.733 HG21 VAL 85 7HG H30 H30 H 0 1 N N N 74.860 53.043 71.286 -0.292 3.814 3.763 HG22 VAL 86 7HG H31 H31 H 0 1 N N N 75.613 52.005 70.029 -1.545 3.458 2.549 HG23 VAL 87 7HG H15 H15 H 0 1 N N N 74.303 57.400 66.203 1.436 -0.150 1.897 H15 MTY 88 7HG H16 H16 H 0 1 N N N 71.763 57.759 67.795 1.566 -1.256 -0.251 H16 MTY 89 7HG H17 H17 H 0 1 N N N 72.023 56.814 66.290 0.366 0.051 -0.402 H17 MTY 90 7HG H18 H18 H 0 1 N N N 72.127 57.936 64.106 1.345 -0.809 -2.880 H18 MTY 91 7HG H19 H19 H 0 1 N N N 71.465 59.956 62.807 2.645 0.187 -4.718 H19 MTY 92 7HG H20 H20 H 0 1 N N N 70.841 62.035 64.011 4.258 1.987 -4.252 H20 MTY 93 7HG H21 H21 H 0 1 N N N 71.550 60.113 67.773 3.260 1.798 -0.101 H21 MTY 94 7HG H22 H22 H 0 1 N N N 70.832 62.242 67.541 4.359 3.882 -1.861 H22 MTY 95 7HG H23 H23 H 0 1 N N N 73.335 56.371 68.740 1.848 2.420 1.839 H23 MTY 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 7HG C26 C25 SING N N 1 7HG C26 C27 SING N N 2 7HG C25 O1 SING N N 3 7HG C27 C28 DOUB N E 4 7HG C33 O7 SING N N 5 7HG C28 C29 SING N N 6 7HG C29 C5 DOUB N E 7 7HG O1 C10 SING N N 8 7HG O7 C4 SING N N 9 7HG C5 C4 SING N N 10 7HG O2 C10 DOUB N N 11 7HG C10 C9 SING N N 12 7HG C4 C3 SING N N 13 7HG C16 C17 DOUB Y N 14 7HG C16 C15 SING Y N 15 7HG C9 C6 SING N N 16 7HG C9 N3 SING N N 17 7HG C17 C18 SING Y N 18 7HG C15 C14 DOUB Y N 19 7HG C3 C32 SING N N 20 7HG C3 C2 SING N N 21 7HG C6 C7 SING N N 22 7HG C34 O8 SING N N 23 7HG N3 N2 SING N N 24 7HG C2 O8 SING N N 25 7HG C2 C1 SING N N 26 7HG C18 O4 SING N N 27 7HG C18 C19 DOUB Y N 28 7HG C14 C19 SING Y N 29 7HG C14 C13 SING N N 30 7HG C7 C8 SING N N 31 7HG N2 C8 SING N N 32 7HG N2 C11 SING N N 33 7HG C13 C12 SING N N 34 7HG C1 C31 SING N N 35 7HG C1 C30 SING N N 36 7HG O5 C20 DOUB N N 37 7HG C12 C11 SING N N 38 7HG C12 N4 SING N N 39 7HG C11 O3 DOUB N N 40 7HG C20 N4 SING N N 41 7HG C20 C21 SING N N 42 7HG C30 N1 SING N N 43 7HG C30 O6 DOUB N N 44 7HG N1 C21 SING N N 45 7HG C21 C22 SING N N 46 7HG C22 C23 SING N N 47 7HG C22 C24 SING N N 48 7HG C1 H1 SING N N 49 7HG C2 H2 SING N N 50 7HG C3 H3 SING N N 51 7HG C4 H4 SING N N 52 7HG C5 H5 SING N N 53 7HG N1 H6 SING N N 54 7HG C6 H7 SING N N 55 7HG C6 H8 SING N N 56 7HG C7 H9 SING N N 57 7HG C7 H10 SING N N 58 7HG C8 H11 SING N N 59 7HG C8 H12 SING N N 60 7HG N3 H13 SING N N 61 7HG C9 H14 SING N N 62 7HG C12 H15 SING N N 63 7HG C13 H16 SING N N 64 7HG C13 H17 SING N N 65 7HG C15 H18 SING N N 66 7HG C16 H19 SING N N 67 7HG C17 H20 SING N N 68 7HG C19 H21 SING N N 69 7HG O4 H22 SING N N 70 7HG N4 H23 SING N N 71 7HG C21 H24 SING N N 72 7HG C22 H25 SING N N 73 7HG C23 H26 SING N N 74 7HG C23 H27 SING N N 75 7HG C23 H28 SING N N 76 7HG C24 H29 SING N N 77 7HG C24 H30 SING N N 78 7HG C24 H31 SING N N 79 7HG C25 H32 SING N N 80 7HG C25 H33 SING N N 81 7HG C26 H34 SING N N 82 7HG C26 H35 SING N N 83 7HG C27 H36 SING N N 84 7HG C28 H37 SING N N 85 7HG C29 H38 SING N N 86 7HG C31 H39 SING N N 87 7HG C31 H40 SING N N 88 7HG C31 H41 SING N N 89 7HG C32 H42 SING N N 90 7HG C32 H43 SING N N 91 7HG C32 H44 SING N N 92 7HG C33 H45 SING N N 93 7HG C33 H46 SING N N 94 7HG C33 H47 SING N N 95 7HG C34 H48 SING N N 96 7HG C34 H49 SING N N 97 7HG C34 H50 SING N N 98 # 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 7HG SMILES ACDLabs 12.01 "C2(C)C(NC(C(C)C)C(NC(C(N1CCCC(N1)C(OCCC=CC=CC(C(C2OC)C)OC)=O)=O)Cc3cc(ccc3)O)=O)=O" 7HG InChI InChI 1.03 ;InChI=1S/C34H50N4O8/c1-21(2)29-32(41)35-27(20-24-13-11-14-25(39)19-24)33(42)38-17-12-15-26(37-38)34(43)46-18-10-8-7-9-16-28(44-5)22(3)30(45-6)23(4)31(40)36-29/h7-9,11,13-14,16,19,21-23,26-30,37,39H,10,12,15,17-18,20H2,1-6H3,(H,35,41)(H,36,40)/b8-7+,16-9+/t22-,23+,26-,27-,28-,29-,30+/m0/s1 ; 7HG InChIKey InChI 1.03 NEMOPOKMUVPNPN-JJMZVKDLSA-N 7HG SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C" 7HG SMILES CACTVS 3.385 "CO[CH]1C=CC=CCCOC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC(=O)[CH](NC(=O)[CH](C)[CH](OC)[CH]1C)C(C)C" 7HG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@H](/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1OC)C)C(C)C)Cc3cccc(c3)O)OC" 7HG SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C=CC=CCCOC(=O)C2CCCN(N2)C(=O)C(NC(=O)C(NC(=O)C(C1OC)C)C(C)C)Cc3cccc(c3)O)OC" # 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 7HG "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,6S,9R,10R,11S,12S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone" 7HG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,6S,9R,10R,11S,12S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7HG "Create component" 2016-09-12 RCSB 7HG "Other modification" 2017-01-18 RCSB 7HG "Initial release" 2017-01-25 RCSB #