data_78E # _chem_comp.id 78E _chem_comp.name "3-[(3-hydroxyphenyl)methyl]-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 "C30 H42 N4 O6" _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 554.678 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78E _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 5T9W _chem_comp.pdbx_subcomponent_list "78D 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 78E N2 N1 N 0 1 N N N 5.720 -19.685 -0.856 0.757 -3.185 -0.770 N2 78D 1 78E C2 C1 C 0 1 N N N 6.335 -19.491 1.996 -0.401 -4.925 0.896 C2 78D 2 78E N1 N2 N 0 1 N N N 6.459 -20.672 -0.162 -0.488 -2.806 -0.301 N1 78D 3 78E C4 C2 C 0 1 N N S 4.818 -18.900 0.013 1.630 -3.545 0.362 C4 78D 4 78E C5 C3 C 0 1 N N N 4.210 -17.704 -0.724 3.045 -3.720 -0.116 C5 78D 5 78E C16 C6 C 0 1 N N N 2.198 -16.348 -0.788 5.266 -2.915 -0.514 C16 78D 6 78E C18 C8 C 0 1 N N N 1.634 -17.764 -2.816 5.855 -0.520 -0.275 C18 78D 7 78E C15 C9 C 0 1 N N N 5.017 -25.032 -5.503 0.254 4.160 0.189 C15 78D 8 78E C17 C11 C 0 1 N N N 2.063 -16.399 -2.323 6.237 -1.921 0.132 C17 78D 9 78E C19 C14 C 0 1 N N N 2.309 -18.456 -3.748 6.066 0.505 0.541 C19 78D 10 78E C1 C15 C 0 1 N N N 5.520 -18.387 1.308 1.116 -4.826 1.008 C1 78D 11 78E C3 C17 C 0 1 N N N 7.257 -20.173 0.969 -1.051 -3.538 0.845 C3 78D 12 78E C20 C19 C 0 1 N N N 1.880 -19.756 -4.205 5.588 1.844 0.158 C20 78D 13 78E O1 O1 O 0 1 N N N 2.967 -17.430 -0.267 3.927 -2.712 0.008 O1 78D 14 78E C21 C21 C 0 1 N N N 2.548 -20.463 -5.128 5.624 2.839 1.036 C21 78D 15 78E O2 O2 O 0 1 N N N 4.800 -17.085 -1.601 3.390 -4.767 -0.612 O2 78D 16 78E O5 O5 O 0 1 N N N 4.673 -25.607 -4.472 0.352 4.222 -1.018 O5 78D 17 78E C22 C22 C 0 1 N N N 2.101 -21.823 -5.610 4.888 4.126 0.723 C22 78D 18 78E C23 C23 C 0 1 N N N 3.301 -22.744 -5.828 3.396 3.873 0.965 C23 78D 19 78E C29 C29 C 0 1 N N N 2.955 -24.021 -6.609 2.564 5.047 0.449 C29 78D 20 78E C30 C30 C 0 1 N N N 4.096 -25.055 -6.722 1.166 4.970 1.069 C30 78D 21 78E N4 N4 N 0 1 N N N 6.177 -24.370 -5.635 -0.686 3.358 0.763 N VAL 22 78E C10 C7 C 0 1 N N S 7.192 -24.183 -4.598 -1.589 2.659 -0.172 CA VAL 23 78E C9 C16 C 0 1 N N N 6.740 -22.979 -3.763 -1.696 1.210 0.232 C VAL 24 78E O4 O4 O 0 1 N N N 6.993 -21.830 -4.127 -1.283 0.834 1.308 O VAL 25 78E C11 C12 C 0 1 N N N 8.673 -24.236 -5.061 -1.029 2.755 -1.592 CB VAL 26 78E C13 C13 C 0 1 N N N 9.017 -25.360 -6.054 0.338 2.071 -1.648 CG1 VAL 27 78E C12 C18 C 0 1 N N N 9.606 -24.296 -3.831 -1.985 2.063 -2.565 CG2 VAL 28 78E N3 N3 N 0 1 N N N 6.039 -23.258 -2.669 -2.270 0.329 -0.644 N MTY 29 78E C7 C5 C 0 1 N N S 5.456 -22.294 -1.755 -2.292 -1.094 -0.221 CA MTY 30 78E C8 C10 C 0 1 N N N 4.161 -22.998 -1.272 -3.607 -1.743 -0.657 CB MTY 31 78E C14 C4 C 0 1 Y N N 3.312 -22.171 -0.316 -4.754 -1.096 0.076 CG MTY 32 78E C28 C28 C 0 1 Y N N 2.373 -21.232 -0.806 -5.169 -1.602 1.294 CD1 MTY 33 78E C27 C27 C 0 1 Y N N 1.591 -20.470 0.093 -6.221 -1.010 1.969 CE1 MTY 34 78E C24 C24 C 0 1 Y N N 3.458 -22.355 1.071 -5.386 0.006 -0.467 CD2 MTY 35 78E C25 C25 C 0 1 Y N N 2.690 -21.594 1.970 -6.441 0.602 0.208 CE2 MTY 36 78E C26 C26 C 0 1 Y N N 1.753 -20.656 1.482 -6.860 0.089 1.428 CZ MTY 37 78E O6 O6 O 0 1 N N N 2.859 -21.783 3.311 -7.064 1.686 -0.324 OH MTY 38 78E C6 C20 C 0 1 N N N 6.368 -21.962 -0.551 -1.133 -1.791 -0.888 C MTY 39 78E O3 O3 O 0 1 N N N 6.973 -22.856 0.027 -0.776 -1.422 -1.987 O MTY 40 78E H1 H1 H 0 1 N N N 6.364 -19.057 -1.293 0.680 -3.949 -1.425 H1 78D 41 78E H2 H2 H 0 1 N N N 5.650 -20.237 2.425 -0.657 -5.472 -0.012 H2 78D 42 78E H3 H3 H 0 1 N N N 6.945 -19.049 2.798 -0.788 -5.467 1.759 H3 78D 43 78E H4 H4 H 0 1 N N N 3.990 -19.552 0.328 1.596 -2.734 1.097 H4 78D 44 78E H6 H6 H 0 1 N N N 2.686 -15.403 -0.509 5.260 -2.766 -1.594 H6 78D 45 78E H7 H7 H 0 1 N N N 1.192 -16.386 -0.345 5.590 -3.932 -0.291 H7 78D 46 78E H9 H9 H 0 1 N N N 0.741 -18.203 -2.397 5.387 -0.359 -1.240 H9 78D 47 78E H12 H12 H 0 1 N N N 3.036 -16.150 -2.772 6.184 -2.012 1.217 H12 78D 48 78E H13 H13 H 0 1 N N N 1.314 -15.658 -2.637 7.253 -2.134 -0.203 H13 78D 49 78E H18 H18 H 0 1 N N N 3.204 -18.025 -4.170 6.580 0.362 1.474 H18 78D 50 78E H19 H19 H 0 1 N N N 6.195 -17.560 1.042 1.398 -4.833 2.061 H19 78D 51 78E H20 H20 H 0 1 N N N 4.753 -18.023 2.008 1.568 -5.684 0.511 H20 78D 52 78E H21 H21 H 0 1 N N N 7.778 -21.015 1.448 -2.128 -3.642 0.721 H21 78D 53 78E H22 H22 H 0 1 N N N 7.996 -19.446 0.602 -0.836 -2.998 1.767 H22 78D 54 78E H26 H26 H 0 1 N N N 0.980 -20.179 -3.784 5.167 2.009 -0.820 H26 78D 55 78E H27 H27 H 0 1 N N N 3.449 -20.040 -5.547 6.121 2.726 1.988 H27 78D 56 78E H31 H31 H 0 1 N N N 1.558 -21.708 -6.559 5.239 4.923 1.379 H31 78D 57 78E H32 H32 H 0 1 N N N 1.435 -22.271 -4.858 5.054 4.404 -0.318 H32 78D 58 78E H33 H33 H 0 1 N N N 3.701 -23.034 -4.845 3.096 2.963 0.444 H33 78D 59 78E H34 H34 H 0 1 N N N 4.069 -22.190 -6.388 3.219 3.752 2.033 H34 78D 60 78E H39 H39 H 0 1 N N N 2.661 -23.727 -7.627 3.040 5.985 0.736 H39 78D 61 78E H40 H40 H 0 1 N N N 2.105 -24.506 -6.107 2.489 4.993 -0.637 H40 78D 62 78E H41 H41 H 0 1 N N N 3.657 -26.059 -6.815 0.763 5.976 1.178 H41 78D 63 78E H42 H42 H 0 1 N N N 4.691 -24.830 -7.620 1.232 4.500 2.050 H42 78D 64 78E H29 H29 H 0 1 N N N 6.366 -23.965 -6.530 -0.756 3.252 1.725 H VAL 65 78E H8 H8 H 0 1 N N N 7.083 -25.046 -3.924 -2.576 3.121 -0.137 HA VAL 66 78E H14 H14 H 0 1 N N N 8.880 -23.284 -5.572 -0.923 3.803 -1.871 HB VAL 67 78E H15 H15 H 0 1 N N N 10.084 -25.306 -6.314 0.218 1.003 -1.465 HG11 VAL 68 78E H16 H16 H 0 1 N N N 8.801 -26.335 -5.593 0.781 2.223 -2.632 HG12 VAL 69 78E H17 H17 H 0 1 N N N 8.411 -25.243 -6.965 0.990 2.499 -0.886 HG13 VAL 70 78E H23 H23 H 0 1 N N N 9.346 -23.487 -3.133 -3.010 2.174 -2.209 HG21 VAL 71 78E H24 H24 H 0 1 N N N 9.487 -25.267 -3.327 -1.892 2.517 -3.552 HG22 VAL 72 78E H25 H25 H 0 1 N N N 10.650 -24.178 -4.157 -1.736 1.003 -2.628 HG23 VAL 73 78E H28 H28 H 0 1 N N N 5.900 -24.225 -2.455 -2.641 0.618 -1.492 H MTY 74 78E H5 H5 H 0 1 N N N 5.192 -21.365 -2.282 -2.188 -1.159 0.862 HA MTY 75 78E H10 H10 H 0 1 N N N 3.550 -23.237 -2.155 -3.741 -1.610 -1.730 HB2 MTY 76 78E H11 H11 H 0 1 N N N 4.446 -23.929 -0.760 -3.582 -2.808 -0.423 HB3 MTY 77 78E H38 H38 H 0 1 N N N 2.253 -21.097 -1.871 -4.671 -2.461 1.719 HD1 MTY 78 78E H37 H37 H 0 1 N N N 0.876 -19.752 -0.281 -6.543 -1.407 2.921 HE1 MTY 79 78E H35 H35 H 0 1 N N N 4.162 -23.083 1.446 -5.058 0.404 -1.416 HD2 MTY 80 78E H36 H36 H 0 1 N N N 1.158 -20.079 2.175 -7.681 0.550 1.955 HZ MTY 81 78E H30 H30 H 0 1 N N N 2.277 -21.204 3.789 -7.812 1.468 -0.896 HH MTY 82 # 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 78E C30 C29 SING N N 1 78E C30 C15 SING N N 2 78E C29 C23 SING N N 3 78E C13 C11 SING N N 4 78E C23 C22 SING N N 5 78E N4 C15 SING N N 6 78E N4 C10 SING N N 7 78E C22 C21 SING N N 8 78E C15 O5 DOUB N N 9 78E C21 C20 DOUB N E 10 78E C11 C10 SING N N 11 78E C11 C12 SING N N 12 78E C10 C9 SING N N 13 78E C20 C19 SING N N 14 78E O4 C9 DOUB N N 15 78E C9 N3 SING N N 16 78E C19 C18 DOUB N E 17 78E C18 C17 SING N N 18 78E N3 C7 SING N N 19 78E C17 C16 SING N N 20 78E C7 C8 SING N N 21 78E C7 C6 SING N N 22 78E O2 C5 DOUB N N 23 78E C8 C14 SING N N 24 78E N2 N1 SING N N 25 78E N2 C4 SING N N 26 78E C28 C14 DOUB Y N 27 78E C28 C27 SING Y N 28 78E C16 O1 SING N N 29 78E C5 O1 SING N N 30 78E C5 C4 SING N N 31 78E C6 N1 SING N N 32 78E C6 O3 DOUB N N 33 78E C14 C24 SING Y N 34 78E N1 C3 SING N N 35 78E C4 C1 SING N N 36 78E C27 C26 DOUB Y N 37 78E C3 C2 SING N N 38 78E C24 C25 DOUB Y N 39 78E C1 C2 SING N N 40 78E C26 C25 SING Y N 41 78E C25 O6 SING N N 42 78E N2 H1 SING N N 43 78E C2 H2 SING N N 44 78E C2 H3 SING N N 45 78E C4 H4 SING N N 46 78E C7 H5 SING N N 47 78E C16 H6 SING N N 48 78E C16 H7 SING N N 49 78E C10 H8 SING N N 50 78E C18 H9 SING N N 51 78E C8 H10 SING N N 52 78E C8 H11 SING N N 53 78E C17 H12 SING N N 54 78E C17 H13 SING N N 55 78E C11 H14 SING N N 56 78E C13 H15 SING N N 57 78E C13 H16 SING N N 58 78E C13 H17 SING N N 59 78E C19 H18 SING N N 60 78E C1 H19 SING N N 61 78E C1 H20 SING N N 62 78E C3 H21 SING N N 63 78E C3 H22 SING N N 64 78E C12 H23 SING N N 65 78E C12 H24 SING N N 66 78E C12 H25 SING N N 67 78E C20 H26 SING N N 68 78E C21 H27 SING N N 69 78E N3 H28 SING N N 70 78E N4 H29 SING N N 71 78E O6 H30 SING N N 72 78E C22 H31 SING N N 73 78E C22 H32 SING N N 74 78E C23 H33 SING N N 75 78E C23 H34 SING N N 76 78E C24 H35 SING N N 77 78E C26 H36 SING N N 78 78E C27 H37 SING N N 79 78E C28 H38 SING N N 80 78E C29 H39 SING N N 81 78E C29 H40 SING N N 82 78E C30 H41 SING N N 83 78E C30 H42 SING N N 84 # 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 78E SMILES ACDLabs 12.01 "N1N3CCCC1C(OCCC=CC=CCCCCC(=O)NC(C(NC(Cc2cc(O)ccc2)C3=O)=O)C(C)C)=O" 78E InChI InChI 1.03 ;InChI=1S/C30H42N4O6/c1-21(2)27-28(37)31-25(20-22-13-11-14-23(35)19-22)29(38)34-17-12-15-24(33-34)30(39)40-18-10-8-6-4-3-5-7-9-16-26(36)32-27/h3-4,6,8,11,13-14,19,21,24-25,27,33,35H,5,7,9-10,12,15-18,20H2,1-2H3,(H,31,37)(H,32,36)/b4-3+,8-6+/t24-,25-,27-/m0/s1 ; 78E InChIKey InChI 1.03 ZXIFDXMZMTULOX-WDJUPVIMSA-N 78E SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O" 78E SMILES CACTVS 3.385 "CC(C)[CH]1NC(=O)CCCCC=CC=CCCOC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC1=O" 78E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H](N2)C(=O)OCC/C=C/C=C/CCCCC(=O)N1)Cc3cccc(c3)O" 78E SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C1C(=O)NC(C(=O)N2CCCC(N2)C(=O)OCCC=CC=CCCCCC(=O)N1)Cc3cccc(c3)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 78E "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone" 78E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-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 78E "Create component" 2016-09-12 RCSB 78E "Other modification" 2017-01-18 RCSB 78E "Initial release" 2017-01-25 RCSB #