data_F8Z # _chem_comp.id F8Z _chem_comp.name "1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H38 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-10 _chem_comp.pdbx_modified_date 2019-05-10 _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 590.667 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F8Z _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 6GR8 _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 F8Z CBQ C1 C 0 1 N N N 29.259 7.493 7.304 10.376 -1.158 -0.510 CBQ F8Z 1 F8Z OBP O1 O 0 1 N N N 28.940 6.223 6.742 9.185 -1.479 0.213 OBP F8Z 2 F8Z CBM C2 C 0 1 Y N N 28.871 6.119 5.377 8.152 -0.600 0.122 CBM F8Z 3 F8Z CBN C3 C 0 1 Y N N 28.307 4.929 4.951 6.967 -0.850 0.799 CBN F8Z 4 F8Z CBO C4 C 0 1 Y N N 28.158 4.670 3.603 5.918 0.043 0.708 CBO F8Z 5 F8Z CBL C5 C 0 1 Y N N 29.299 7.050 4.439 8.285 0.550 -0.642 CBL F8Z 6 F8Z CBK C6 C 0 1 Y N N 29.176 6.777 3.091 7.237 1.444 -0.733 CBK F8Z 7 F8Z CBJ C7 C 0 1 Y N N 28.606 5.574 2.667 6.049 1.191 -0.061 CBJ F8Z 8 F8Z NBH N1 N 0 1 N N N 28.418 5.302 1.308 4.984 2.098 -0.154 NBH F8Z 9 F8Z CBG C8 C 0 1 N N N 27.906 6.199 0.425 3.714 1.647 -0.167 CBG F8Z 10 F8Z OBI O2 O 0 1 N N N 27.743 7.383 0.687 3.487 0.463 -0.003 OBI F8Z 11 F8Z NAS N2 N 0 1 N N N 27.565 5.639 -0.779 2.695 2.507 -0.362 NAS F8Z 12 F8Z CAK C9 C 0 1 Y N N 26.821 6.291 -1.780 1.371 2.059 -0.267 CAK F8Z 13 F8Z CAL C10 C 0 1 Y N N 25.832 7.205 -1.400 0.398 2.892 0.256 CAL F8Z 14 F8Z CAJ C11 C 0 1 Y N N 27.059 6.039 -3.132 1.040 0.780 -0.703 CAJ F8Z 15 F8Z CAI C12 C 0 1 Y N N 26.322 6.676 -4.090 -0.264 0.333 -0.614 CAI F8Z 16 F8Z CAA C13 C 0 1 Y N N 25.347 7.597 -3.732 -1.245 1.155 -0.090 CAA F8Z 17 F8Z OAH O3 O 0 1 N N N 24.673 8.175 -4.782 -2.528 0.714 0.019 OAH F8Z 18 F8Z CAB C14 C 0 1 Y N N 25.089 7.879 -2.366 -0.924 2.446 0.353 CAB F8Z 19 F8Z CAC C15 C 0 1 N N N 24.135 8.867 -1.730 -1.959 3.334 0.901 CAC F8Z 20 F8Z OAT O4 O 0 1 N N N 24.598 9.767 -1.023 -1.831 3.771 2.028 OAT F8Z 21 F8Z NAD N3 N 0 1 N N N 22.816 8.745 -1.970 -3.046 3.674 0.182 NAD F8Z 22 F8Z CAU C16 C 0 1 N N S 21.832 9.623 -1.306 -4.111 4.483 0.782 CAU F8Z 23 F8Z CAV C17 C 0 1 N N N 21.289 10.703 -2.176 -3.831 4.668 2.275 CAV F8Z 24 F8Z CAW C18 C 0 1 N N N 20.897 8.964 -0.405 -4.159 5.851 0.099 CAW F8Z 25 F8Z OAX O5 O 0 1 N N N 21.592 8.368 0.673 -2.949 6.562 0.370 OAX F8Z 26 F8Z CAE C19 C 0 1 N N N 22.314 7.753 -2.931 -3.148 3.223 -1.213 CAE F8Z 27 F8Z CAF C20 C 0 1 N N S 22.275 8.325 -4.328 -4.098 2.026 -1.288 CAF F8Z 28 F8Z CAN C21 C 0 1 N N N 21.992 7.241 -5.373 -5.101 2.101 -0.135 CAN F8Z 29 F8Z CAG C22 C 0 1 N N R 23.567 9.122 -4.661 -3.310 0.717 -1.177 CAG F8Z 30 F8Z CAM C23 C 0 1 N N N 23.455 9.841 -5.979 -4.279 -0.467 -1.153 CAM F8Z 31 F8Z NAO N4 N 0 1 N N N 24.553 10.777 -6.242 -3.517 -1.720 -1.067 NAO F8Z 32 F8Z CAP C24 C 0 1 N N N 24.420 12.002 -5.457 -2.727 -1.940 -2.286 CAP F8Z 33 F8Z CAQ C25 C 0 1 N N N 24.709 11.019 -7.670 -4.406 -2.859 -0.804 CAQ F8Z 34 F8Z CAR C26 C 0 1 Y N N 25.426 9.911 -8.390 -3.580 -4.077 -0.481 CAR F8Z 35 F8Z CAY C27 C 0 1 Y N N 26.212 8.976 -7.718 -3.229 -4.345 0.830 CAY F8Z 36 F8Z CAZ C28 C 0 1 Y N N 26.839 8.024 -8.472 -2.470 -5.464 1.130 CAZ F8Z 37 F8Z OBD O6 O 0 1 N N N 27.642 7.000 -8.035 -1.998 -5.946 2.316 OBD F8Z 38 F8Z CBE C29 C 0 1 N N N 27.892 6.208 -9.195 -0.956 -6.876 1.966 CBE F8Z 39 F8Z OBF O7 O 0 1 N N N 27.504 6.960 -10.337 -1.333 -7.335 0.654 OBF F8Z 40 F8Z CBA C30 C 0 1 Y N N 26.752 7.996 -9.843 -2.061 -6.318 0.108 CBA F8Z 41 F8Z CBB C31 C 0 1 Y N N 26.013 8.901 -10.523 -2.416 -6.044 -1.203 CBB F8Z 42 F8Z CBC C32 C 0 1 Y N N 25.356 9.876 -9.778 -3.179 -4.928 -1.494 CBC F8Z 43 F8Z H1 H1 H 0 1 N N N 29.276 7.415 8.401 10.770 -0.206 -0.156 H1 F8Z 44 F8Z H2 H2 H 0 1 N N N 30.247 7.815 6.944 11.118 -1.940 -0.352 H2 F8Z 45 F8Z H3 H3 H 0 1 N N N 28.500 8.229 7.001 10.146 -1.084 -1.573 H3 F8Z 46 F8Z H4 H4 H 0 1 N N N 27.982 4.199 5.677 6.865 -1.744 1.396 H4 F8Z 47 F8Z H5 H5 H 0 1 N N N 27.687 3.753 3.281 4.995 -0.153 1.234 H5 F8Z 48 F8Z H6 H6 H 0 1 N N N 29.728 7.987 4.764 9.210 0.747 -1.165 H6 F8Z 49 F8Z H7 H7 H 0 1 N N N 29.521 7.495 2.362 7.341 2.340 -1.328 H7 F8Z 50 F8Z H8 H8 H 0 1 N N N 28.675 4.397 0.967 5.161 3.050 -0.209 H8 F8Z 51 F8Z H9 H9 H 0 1 N N N 27.866 4.702 -0.958 2.879 3.437 -0.569 H9 F8Z 52 F8Z H10 H10 H 0 1 N N N 25.644 7.389 -0.352 0.659 3.885 0.589 H10 F8Z 53 F8Z H11 H11 H 0 1 N N N 27.828 5.338 -3.422 1.804 0.136 -1.112 H11 F8Z 54 F8Z H12 H12 H 0 1 N N N 26.499 6.461 -5.134 -0.518 -0.659 -0.960 H12 F8Z 55 F8Z H13 H13 H 0 1 N N N 22.466 10.191 -0.609 -5.068 3.978 0.652 H13 F8Z 56 F8Z H14 H14 H 0 1 N N N 20.568 11.306 -1.605 -3.696 3.693 2.743 H14 F8Z 57 F8Z H15 H15 H 0 1 N N N 22.113 11.345 -2.520 -2.926 5.262 2.404 H15 F8Z 58 F8Z H16 H16 H 0 1 N N N 20.786 10.255 -3.045 -4.672 5.181 2.741 H16 F8Z 59 F8Z H17 H17 H 0 1 N N N 20.187 9.706 -0.013 -4.267 5.716 -0.978 H17 F8Z 60 F8Z H18 H18 H 0 1 N N N 20.348 8.187 -0.957 -5.007 6.418 0.481 H18 F8Z 61 F8Z H19 H19 H 0 1 N N N 20.972 7.942 1.253 -2.910 7.440 -0.033 H19 F8Z 62 F8Z H20 H20 H 0 1 N N N 21.298 7.450 -2.638 -3.535 4.034 -1.830 H20 F8Z 63 F8Z H21 H21 H 0 1 N N N 22.976 6.875 -2.920 -2.162 2.929 -1.573 H21 F8Z 64 F8Z H22 H22 H 0 1 N N N 21.440 9.040 -4.368 -4.634 2.049 -2.236 H22 F8Z 65 F8Z H23 H23 H 0 1 N N N 21.073 6.701 -5.102 -5.775 2.943 -0.294 H23 F8Z 66 F8Z H24 H24 H 0 1 N N N 21.865 7.708 -6.361 -5.678 1.177 -0.095 H24 F8Z 67 F8Z H25 H25 H 0 1 N N N 22.835 6.535 -5.407 -4.566 2.237 0.804 H25 F8Z 68 F8Z H26 H26 H 0 1 N N N 23.765 9.845 -3.856 -2.651 0.625 -2.040 H26 F8Z 69 F8Z H27 H27 H 0 1 N N N 22.510 10.405 -5.987 -4.936 -0.381 -0.287 H27 F8Z 70 F8Z H28 H28 H 0 1 N N N 23.440 9.090 -6.783 -4.876 -0.466 -2.064 H28 F8Z 71 F8Z H30 H30 H 0 1 N N N 24.306 11.746 -4.393 -2.027 -1.115 -2.419 H30 F8Z 72 F8Z H31 H31 H 0 1 N N N 25.318 12.622 -5.591 -2.173 -2.874 -2.196 H31 F8Z 73 F8Z H32 H32 H 0 1 N N N 23.535 12.560 -5.796 -3.393 -1.994 -3.147 H32 F8Z 74 F8Z H33 H33 H 0 1 N N N 25.280 11.949 -7.805 -5.056 -2.626 0.040 H33 F8Z 75 F8Z H34 H34 H 0 1 N N N 23.710 11.134 -8.115 -5.015 -3.057 -1.687 H34 F8Z 76 F8Z H35 H35 H 0 1 N N N 26.321 9.003 -6.644 -3.547 -3.681 1.620 H35 F8Z 77 F8Z H36 H36 H 0 1 N N N 27.306 5.278 -9.145 0.011 -6.373 1.932 H36 F8Z 78 F8Z H37 H37 H 0 1 N N N 28.963 5.964 -9.256 -0.930 -7.706 2.672 H37 F8Z 79 F8Z H38 H38 H 0 1 N N N 25.936 8.869 -11.600 -2.100 -6.704 -1.997 H38 F8Z 80 F8Z H39 H39 H 0 1 N N N 24.775 10.627 -10.293 -3.455 -4.715 -2.516 H39 F8Z 81 # # 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 F8Z CBB CBA DOUB Y N 1 F8Z CBB CBC SING Y N 2 F8Z OBF CBA SING N N 3 F8Z OBF CBE SING N N 4 F8Z CBA CAZ SING Y N 5 F8Z CBC CAR DOUB Y N 6 F8Z CBE OBD SING N N 7 F8Z CAZ OBD SING N N 8 F8Z CAZ CAY DOUB Y N 9 F8Z CAR CAY SING Y N 10 F8Z CAR CAQ SING N N 11 F8Z CAQ NAO SING N N 12 F8Z NAO CAM SING N N 13 F8Z NAO CAP SING N N 14 F8Z CAM CAG SING N N 15 F8Z CAN CAF SING N N 16 F8Z OAH CAG SING N N 17 F8Z OAH CAA SING N N 18 F8Z CAG CAF SING N N 19 F8Z CAF CAE SING N N 20 F8Z CAI CAA DOUB Y N 21 F8Z CAI CAJ SING Y N 22 F8Z CAA CAB SING Y N 23 F8Z CAJ CAK DOUB Y N 24 F8Z CAE NAD SING N N 25 F8Z CAB CAC SING N N 26 F8Z CAB CAL DOUB Y N 27 F8Z CAV CAU SING N N 28 F8Z NAD CAC SING N N 29 F8Z NAD CAU SING N N 30 F8Z CAK CAL SING Y N 31 F8Z CAK NAS SING N N 32 F8Z CAC OAT DOUB N N 33 F8Z CAU CAW SING N N 34 F8Z NAS CBG SING N N 35 F8Z CAW OAX SING N N 36 F8Z CBG OBI DOUB N N 37 F8Z CBG NBH SING N N 38 F8Z NBH CBJ SING N N 39 F8Z CBJ CBK DOUB Y N 40 F8Z CBJ CBO SING Y N 41 F8Z CBK CBL SING Y N 42 F8Z CBO CBN DOUB Y N 43 F8Z CBL CBM DOUB Y N 44 F8Z CBN CBM SING Y N 45 F8Z CBM OBP SING N N 46 F8Z OBP CBQ SING N N 47 F8Z CBQ H1 SING N N 48 F8Z CBQ H2 SING N N 49 F8Z CBQ H3 SING N N 50 F8Z CBN H4 SING N N 51 F8Z CBO H5 SING N N 52 F8Z CBL H6 SING N N 53 F8Z CBK H7 SING N N 54 F8Z NBH H8 SING N N 55 F8Z NAS H9 SING N N 56 F8Z CAL H10 SING N N 57 F8Z CAJ H11 SING N N 58 F8Z CAI H12 SING N N 59 F8Z CAU H13 SING N N 60 F8Z CAV H14 SING N N 61 F8Z CAV H15 SING N N 62 F8Z CAV H16 SING N N 63 F8Z CAW H17 SING N N 64 F8Z CAW H18 SING N N 65 F8Z OAX H19 SING N N 66 F8Z CAE H20 SING N N 67 F8Z CAE H21 SING N N 68 F8Z CAF H22 SING N N 69 F8Z CAN H23 SING N N 70 F8Z CAN H24 SING N N 71 F8Z CAN H25 SING N N 72 F8Z CAG H26 SING N N 73 F8Z CAM H27 SING N N 74 F8Z CAM H28 SING N N 75 F8Z CAP H30 SING N N 76 F8Z CAP H31 SING N N 77 F8Z CAP H32 SING N N 78 F8Z CAQ H33 SING N N 79 F8Z CAQ H34 SING N N 80 F8Z CAY H35 SING N N 81 F8Z CBE H36 SING N N 82 F8Z CBE H37 SING N N 83 F8Z CBB H38 SING N N 84 F8Z CBC H39 SING N N 85 # # 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 F8Z InChI InChI 1.03 "InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30-/m0/s1" F8Z InChIKey InChI 1.03 NGRSXEMLDRQNMH-LPBFERMMSA-N F8Z SMILES_CANONICAL CACTVS 3.385 "COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1" F8Z SMILES CACTVS 3.385 "COc1ccc(NC(=O)Nc2ccc3O[CH](CN(C)Cc4ccc5OCOc5c4)[CH](C)CN([CH](C)CO)C(=O)c3c2)cc1" F8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CN(C(=O)c2cc(ccc2O[C@H]1CN(C)Cc3ccc4c(c3)OCO4)NC(=O)Nc5ccc(cc5)OC)[C@@H](C)CO" F8Z SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(C(=O)c2cc(ccc2OC1CN(C)Cc3ccc4c(c3)OCO4)NC(=O)Nc5ccc(cc5)OC)C(C)CO" # _pdbx_chem_comp_identifier.comp_id F8Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F8Z "Create component" 2018-06-10 EBI F8Z "Initial release" 2019-05-15 RCSB ##