data_838 # _chem_comp.id 838 _chem_comp.name "18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H44 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 556.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 838 _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 5TA4 _chem_comp.pdbx_subcomponent_list "78O VAL ALA" _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 838 N1 N1 N 0 1 N N N 3.697 17.016 1.979 0.391 4.171 -0.449 N1 78O 1 838 N2 N2 N 0 1 N N N 4.097 15.699 1.627 1.063 3.202 0.249 N2 78O 2 838 C5 C1 C 0 1 N N N 2.211 14.847 3.008 3.212 4.326 -0.095 C5 78O 3 838 C6 C2 C 0 1 N N N 1.801 16.289 3.305 2.398 5.550 -0.502 C6 78O 4 838 C7 C3 C 0 1 N N N 2.248 17.172 2.146 1.147 5.123 -1.272 C7 78O 5 838 C8 C4 C 0 1 N N S 3.710 14.753 2.694 2.424 3.032 -0.285 C8 78O 6 838 C23 C13 C 0 1 N N N 10.441 19.223 0.206 -3.188 -1.705 0.107 C23 78O 7 838 C24 C14 C 0 1 N N R 11.680 18.558 -0.417 -3.005 -2.994 0.865 C24 78O 8 838 C25 C15 C 0 1 N N N 12.470 19.641 -1.164 -2.380 -2.697 2.229 C25 78O 9 838 C26 C16 C 0 1 N N R 11.343 17.314 -1.290 -2.085 -3.928 0.077 C26 78O 10 838 C27 C17 C 0 1 N N N 10.768 16.054 -0.586 -0.912 -4.351 0.965 C27 78O 11 838 C28 C18 C 0 1 N N N 9.393 16.216 0.095 0.195 -4.940 0.089 C28 78O 12 838 C29 C19 C 0 1 N N N 4.017 13.359 2.178 3.110 1.916 0.454 C29 78O 13 838 C30 C20 C 0 1 N N R 5.243 11.377 2.775 4.556 0.040 0.638 C30 78O 14 838 C31 C21 C 0 1 Y N N 6.281 11.387 1.654 4.656 -1.330 0.029 C31 78O 15 838 C32 C22 C 0 1 Y N N 7.089 12.533 1.379 3.577 -2.187 0.075 C32 78O 16 838 C33 C23 C 0 1 Y N N 8.057 12.541 0.348 3.684 -3.471 -0.461 C33 78O 17 838 C34 C24 C 0 1 Y N N 8.230 11.380 -0.421 4.883 -3.875 -1.057 C34 78O 18 838 C35 C25 C 0 1 Y N N 7.447 10.251 -0.163 5.948 -3.000 -1.114 C35 78O 19 838 C36 C26 C 0 1 Y N N 6.499 10.255 0.861 5.835 -1.733 -0.570 C36 78O 20 838 C37 C27 C 0 1 N N N 8.882 13.733 0.076 2.539 -4.403 -0.406 C37 78O 21 838 C38 C28 C 0 1 N N N 8.551 14.999 0.373 1.357 -3.984 0.024 C38 78O 22 838 C39 C29 C 0 1 N N N 10.786 16.958 -3.638 -3.480 -4.943 -1.587 C39 78O 23 838 C40 C30 C 0 1 N N N 5.734 10.825 4.106 5.963 0.620 0.796 C40 78O 24 838 O44 O3 O 0 1 N N N 10.375 19.502 1.395 -2.601 -1.513 -0.937 O44 78O 25 838 O45 O4 O 0 1 N N N 3.627 12.901 1.119 3.069 1.904 1.662 O45 78O 26 838 O46 O5 O 0 1 N N N 10.600 17.718 -2.453 -2.817 -5.086 -0.329 O46 78O 27 838 O47 O6 O 0 1 N N N 4.805 12.724 3.079 3.765 0.936 -0.181 O47 78O 28 838 N4 N4 N 0 1 N N N 9.406 19.444 -0.681 -4.029 -0.757 0.618 N VAL 29 838 C19 C9 C 0 1 N N S 8.126 20.037 -0.307 -4.123 0.492 -0.176 CA VAL 30 838 C18 C8 C 0 1 N N N 7.187 18.895 0.034 -3.302 1.547 0.518 C VAL 31 838 O43 O2 O 0 1 N N N 6.704 18.168 -0.831 -3.296 1.614 1.729 O VAL 32 838 C20 C10 C 0 1 N N N 7.555 21.042 -1.316 -5.582 0.943 -0.258 CB VAL 33 838 C21 C11 C 0 1 N N N 6.341 21.771 -0.730 -5.672 2.232 -1.078 CG1 VAL 34 838 C22 C12 C 0 1 N N N 8.605 22.069 -1.747 -6.416 -0.148 -0.931 CG2 VAL 35 838 N3 N3 N 0 1 N N N 6.938 18.676 1.359 -2.566 2.426 -0.216 N ALA 36 838 C10 C6 C 0 1 N N S 6.128 17.589 1.896 -1.723 3.362 0.551 CA ALA 37 838 C9 C5 C 0 1 N N N 4.672 17.973 2.107 -0.949 4.238 -0.394 C ALA 38 838 O41 O1 O 0 1 N N N 4.381 19.134 2.426 -1.542 5.012 -1.115 O ALA 39 838 C11 C7 C 0 1 N N N 6.742 17.040 3.172 -0.748 2.569 1.425 CB ALA 40 838 H1 H1 H 0 1 N N N 3.651 15.435 0.772 1.086 3.417 1.235 H1 78O 41 838 H4 H4 H 0 1 N N N 1.639 14.482 2.142 4.116 4.284 -0.702 H4 78O 42 838 H5 H5 H 0 1 N N N 1.988 14.222 3.885 3.492 4.419 0.954 H5 78O 43 838 H6 H6 H 0 1 N N N 2.282 16.627 4.235 2.101 6.100 0.391 H6 78O 44 838 H7 H7 H 0 1 N N N 0.708 16.348 3.415 3.007 6.194 -1.136 H7 78O 45 838 H8 H8 H 0 1 N N N 2.010 18.223 2.366 1.439 4.646 -2.207 H8 78O 46 838 H9 H9 H 0 1 N N N 1.732 16.865 1.224 0.530 5.997 -1.481 H9 78O 47 838 H10 H10 H 0 1 N N N 4.291 14.948 3.608 2.364 2.781 -1.343 H10 78O 48 838 H23 H23 H 0 1 N N N 12.312 18.207 0.412 -3.974 -3.472 1.006 H23 78O 49 838 H24 H24 H 0 1 N N N 12.670 20.484 -0.486 -3.079 -2.117 2.831 H24 78O 50 838 H25 H25 H 0 1 N N N 13.423 19.221 -1.517 -2.155 -3.635 2.737 H25 78O 51 838 H26 H26 H 0 1 N N N 11.883 19.994 -2.025 -1.460 -2.128 2.092 H26 78O 52 838 H27 H27 H 0 1 N N N 12.320 16.984 -1.672 -1.707 -3.409 -0.803 H27 78O 53 838 H28 H28 H 0 1 N N N 10.675 15.261 -1.343 -0.529 -3.482 1.500 H28 78O 54 838 H29 H29 H 0 1 N N N 11.489 15.743 0.185 -1.249 -5.101 1.681 H29 78O 55 838 H30 H30 H 0 1 N N N 9.572 16.708 1.062 0.528 -5.887 0.515 H30 78O 56 838 H31 H31 H 0 1 N N N 8.794 16.878 -0.548 -0.191 -5.112 -0.916 H31 78O 57 838 H32 H32 H 0 1 N N N 4.382 10.777 2.445 4.094 -0.043 1.622 H32 78O 58 838 H33 H33 H 0 1 N N N 6.956 13.422 1.978 2.651 -1.865 0.527 H33 78O 59 838 H34 H34 H 0 1 N N N 8.967 11.359 -1.211 4.975 -4.869 -1.470 H34 78O 60 838 H35 H35 H 0 1 N N N 7.578 9.364 -0.764 6.871 -3.306 -1.584 H35 78O 61 838 H36 H36 H 0 1 N N N 5.919 9.363 1.046 6.674 -1.054 -0.614 H36 78O 62 838 H37 H37 H 0 1 N N N 9.836 13.573 -0.404 2.666 -5.432 -0.705 H37 78O 63 838 H38 H38 H 0 1 N N N 7.597 15.159 0.854 1.226 -2.957 0.325 H38 78O 64 838 H39 H39 H 0 1 N N N 10.162 17.374 -4.443 -4.076 -5.833 -1.787 H39 78O 65 838 H40 H40 H 0 1 N N N 11.844 16.998 -3.937 -4.131 -4.069 -1.557 H40 78O 66 838 H41 H41 H 0 1 N N N 10.496 15.913 -3.453 -2.739 -4.817 -2.376 H41 78O 67 838 H42 H42 H 0 1 N N N 4.917 10.861 4.842 5.902 1.598 1.274 H42 78O 68 838 H43 H43 H 0 1 N N N 6.062 9.783 3.972 6.565 -0.049 1.411 H43 78O 69 838 H44 H44 H 0 1 N N N 6.578 11.432 4.465 6.425 0.724 -0.186 H44 78O 70 838 H3 H3 H 0 1 N N N 9.542 19.182 -1.637 -4.527 -0.892 1.439 H VAL 71 838 H15 H15 H 0 1 N N N 8.288 20.596 0.626 -3.732 0.321 -1.179 HA VAL 72 838 H16 H16 H 0 1 N N N 7.227 20.487 -2.208 -5.964 1.124 0.747 HB VAL 73 838 H17 H17 H 0 1 N N N 5.585 21.035 -0.420 -5.290 2.051 -2.083 HG11 VAL 74 838 H18 H18 H 0 1 N N N 6.655 22.364 0.142 -6.712 2.554 -1.137 HG12 VAL 75 838 H19 H19 H 0 1 N N N 5.911 22.438 -1.492 -5.078 3.010 -0.598 HG13 VAL 76 838 H20 H20 H 0 1 N N N 9.477 21.548 -2.168 -6.035 -0.330 -1.936 HG21 VAL 77 838 H21 H21 H 0 1 N N N 8.174 22.736 -2.508 -6.352 -1.067 -0.347 HG22 VAL 78 838 H22 H22 H 0 1 N N N 8.918 22.662 -0.875 -7.456 0.173 -0.990 HG23 VAL 79 838 H2 H2 H 0 1 N N N 7.344 19.313 2.014 -2.595 2.436 -1.186 H2 ALA 80 838 H11 H11 H 0 1 N N N 6.138 16.772 1.160 -2.355 3.983 1.186 HA ALA 81 838 H12 H12 H 0 1 N N N 6.116 16.223 3.559 -0.101 1.964 0.790 HB1 ALA 82 838 H13 H13 H 0 1 N N N 7.751 16.659 2.958 -0.140 3.260 2.009 HB2 ALA 83 838 H14 H14 H 0 1 N N N 6.804 17.841 3.923 -1.308 1.919 2.097 HB3 ALA 84 # 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 838 C39 O46 SING N N 1 838 O46 C26 SING N N 2 838 C22 C20 SING N N 3 838 C20 C21 SING N N 4 838 C20 C19 SING N N 5 838 C26 C27 SING N N 6 838 C26 C24 SING N N 7 838 C25 C24 SING N N 8 838 O43 C18 DOUB N N 9 838 N4 C19 SING N N 10 838 N4 C23 SING N N 11 838 C27 C28 SING N N 12 838 C34 C35 DOUB Y N 13 838 C34 C33 SING Y N 14 838 C24 C23 SING N N 15 838 C19 C18 SING N N 16 838 C35 C36 SING Y N 17 838 C18 N3 SING N N 18 838 C37 C33 SING N N 19 838 C37 C38 DOUB N E 20 838 C28 C38 SING N N 21 838 C23 O44 DOUB N N 22 838 C33 C32 DOUB Y N 23 838 C36 C31 DOUB Y N 24 838 O45 C29 DOUB N N 25 838 N3 C10 SING N N 26 838 C32 C31 SING Y N 27 838 N2 N1 SING N N 28 838 N2 C8 SING N N 29 838 C31 C30 SING N N 30 838 C10 C9 SING N N 31 838 C10 C11 SING N N 32 838 N1 C9 SING N N 33 838 N1 C7 SING N N 34 838 C9 O41 DOUB N N 35 838 C7 C6 SING N N 36 838 C29 C8 SING N N 37 838 C29 O47 SING N N 38 838 C8 C5 SING N N 39 838 C30 O47 SING N N 40 838 C30 C40 SING N N 41 838 C5 C6 SING N N 42 838 N2 H1 SING N N 43 838 N3 H2 SING N N 44 838 N4 H3 SING N N 45 838 C5 H4 SING N N 46 838 C5 H5 SING N N 47 838 C6 H6 SING N N 48 838 C6 H7 SING N N 49 838 C7 H8 SING N N 50 838 C7 H9 SING N N 51 838 C8 H10 SING N N 52 838 C10 H11 SING N N 53 838 C11 H12 SING N N 54 838 C11 H13 SING N N 55 838 C11 H14 SING N N 56 838 C19 H15 SING N N 57 838 C20 H16 SING N N 58 838 C21 H17 SING N N 59 838 C21 H18 SING N N 60 838 C21 H19 SING N N 61 838 C22 H20 SING N N 62 838 C22 H21 SING N N 63 838 C22 H22 SING N N 64 838 C24 H23 SING N N 65 838 C25 H24 SING N N 66 838 C25 H25 SING N N 67 838 C25 H26 SING N N 68 838 C26 H27 SING N N 69 838 C27 H28 SING N N 70 838 C27 H29 SING N N 71 838 C28 H30 SING N N 72 838 C28 H31 SING N N 73 838 C30 H32 SING N N 74 838 C32 H33 SING N N 75 838 C34 H34 SING N N 76 838 C35 H35 SING N N 77 838 C36 H36 SING N N 78 838 C37 H37 SING N N 79 838 C38 H38 SING N N 80 838 C39 H39 SING N N 81 838 C39 H40 SING N N 82 838 C39 H41 SING N N 83 838 C40 H42 SING N N 84 838 C40 H43 SING N N 85 838 C40 H44 SING N N 86 # 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 838 SMILES ACDLabs 12.01 "N21C(C(NC(C(NC(=O)C(C)C(CCC=Cc3cc(C(OC(C(N1)CCC2)=O)C)ccc3)OC)C(C)C)=O)C)=O" 838 InChI InChI 1.03 "InChI=1S/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/m1/s1" 838 InChIKey InChI 1.03 BSBCQRNFTUWDHR-GUUAQPORSA-N 838 SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC[N@@](N3)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C" 838 SMILES CACTVS 3.385 "CO[CH]1CCC=Cc2cccc(c2)[CH](C)OC(=O)[CH]3CCC[N](N3)C(=O)[CH](C)NC(=O)[CH](NC(=O)[CH]1C)C(C)C" 838 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H](N3)C(=O)O1)C)C(C)C)C)OC" 838 SMILES "OpenEye OEToolkits" 1.7.6 "CC1c2cccc(c2)C=CCCC(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC(N3)C(=O)O1)C)C(C)C)C)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 838 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone" 838 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,5S,11S,14S,17R,18R,21E)-18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-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 838 "Create component" 2016-09-12 RCSB 838 "Other modification" 2017-01-18 RCSB 838 "Initial release" 2017-01-25 RCSB #