data_BWQ # _chem_comp.id BWQ _chem_comp.name "~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H41 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-27 _chem_comp.pdbx_modified_date 2018-04-06 _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 523.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWQ _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 6ETI _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 BWQ C01 C1 C 0 1 N N N 168.127 154.360 164.168 0.499 1.103 3.471 C01 BWQ 1 BWQ C02 C2 C 0 1 N N N 168.488 155.864 164.273 -0.142 0.294 2.341 C02 BWQ 2 BWQ C03 C3 C 0 1 N N N 169.966 156.031 164.537 0.743 0.370 1.095 C03 BWQ 3 BWQ C04 C4 C 0 1 N N N 167.777 156.457 165.520 -0.286 -1.165 2.776 C04 BWQ 4 BWQ C05 C5 C 0 1 N N S 167.912 157.991 165.495 -0.520 -2.043 1.545 C05 BWQ 5 BWQ C06 C6 C 0 1 Y N N 166.953 158.539 164.491 -1.596 -1.433 0.675 C06 BWQ 6 BWQ C08 C7 C 0 1 Y N N 166.073 159.244 162.499 -3.520 -0.497 0.019 C08 BWQ 7 BWQ C09 C8 C 0 1 Y N N 165.921 159.547 161.187 -4.789 0.068 -0.089 C09 BWQ 8 BWQ C10 C9 C 0 1 Y N N 164.756 160.063 160.704 -5.197 0.455 -1.358 C10 BWQ 9 BWQ C12 C10 C 0 1 N N N 163.559 159.830 158.725 -7.275 1.039 -0.361 C12 BWQ 10 BWQ C13 C11 C 0 1 N N N 164.013 158.554 158.059 -8.757 1.120 -0.784 C13 BWQ 11 BWQ C14 C12 C 0 1 N N N 163.248 158.509 156.728 -9.453 2.045 0.229 C14 BWQ 12 BWQ C15 C13 C 0 1 N N N 163.035 159.995 156.359 -8.371 2.494 1.232 C15 BWQ 13 BWQ C16 C14 C 0 1 N N N 163.128 160.796 157.678 -7.039 2.334 0.455 C16 BWQ 14 BWQ C17 C15 C 0 1 Y N N 163.682 160.294 161.568 -4.389 0.293 -2.477 C17 BWQ 15 BWQ C18 C16 C 0 1 Y N N 163.802 159.981 162.969 -3.135 -0.260 -2.395 C18 BWQ 16 BWQ C19 C17 C 0 1 Y N N 165.028 159.441 163.444 -2.700 -0.657 -1.127 C19 BWQ 17 BWQ C20 C18 C 0 1 Y N N 165.657 158.956 164.787 -1.468 -1.261 -0.658 C20 BWQ 18 BWQ C21 C19 C 0 1 N N N 165.205 158.856 166.256 -0.248 -1.637 -1.458 C21 BWQ 19 BWQ C22 C20 C 0 1 N N S 166.418 159.390 167.015 0.606 -2.612 -0.635 C22 BWQ 20 BWQ C23 C21 C 0 1 N N N 166.157 159.428 168.508 1.944 -2.775 -1.281 C23 BWQ 21 BWQ C26 C22 C 0 1 N N S 168.522 158.945 169.196 3.197 -1.817 0.603 C26 BWQ 22 BWQ C27 C23 C 0 1 N N N 168.484 157.641 170.035 3.786 -0.411 0.470 C27 BWQ 23 BWQ C28 C24 C 0 1 N N N 169.893 157.009 170.160 5.221 -0.506 -0.049 C28 BWQ 24 BWQ C29 C25 C 0 1 N N N 169.889 156.093 171.414 5.801 0.879 -0.181 C29 BWQ 25 BWQ C32 C26 C 0 1 N N N 170.496 153.704 171.701 7.551 2.403 -0.723 C32 BWQ 26 BWQ C33 C27 C 0 1 N N N 171.947 154.116 171.401 8.991 2.388 -1.240 C33 BWQ 27 BWQ C34 C28 C 0 1 N N N 170.333 153.411 173.203 7.511 3.064 0.656 C34 BWQ 28 BWQ C35 C29 C 0 1 N N N 170.174 152.414 170.943 6.670 3.193 -1.693 C35 BWQ 29 BWQ C36 C30 C 0 1 N N N 168.698 158.601 167.721 1.869 -1.725 1.281 C36 BWQ 30 BWQ N07 N1 N 0 1 Y N N 167.051 158.751 163.225 -2.821 -0.977 1.089 N07 BWQ 31 BWQ N25 N2 N 0 1 N N N 167.288 159.640 169.412 3.095 -2.413 -0.718 N25 BWQ 32 BWQ N38 N3 N 0 1 N N N 167.562 158.519 166.820 0.715 -2.115 0.736 N38 BWQ 33 BWQ O11 O1 O 0 1 N N N 164.713 160.374 159.318 -6.428 1.011 -1.512 O11 BWQ 34 BWQ O24 O2 O 0 1 N N N 164.869 159.254 169.001 1.983 -3.269 -2.388 O24 BWQ 35 BWQ O30 O3 O 0 1 N N N 170.103 156.581 172.466 5.134 1.843 0.111 O30 BWQ 36 BWQ O31 O4 O 0 1 N N N 169.568 154.711 171.264 7.058 1.041 -0.622 O31 BWQ 37 BWQ O37 O5 O 0 1 N N N 169.966 158.358 167.197 1.838 -1.266 2.404 O37 BWQ 38 BWQ H1 H1 H 0 1 N N N 167.049 154.254 163.976 0.601 2.143 3.161 H1 BWQ 39 BWQ H2 H2 H 0 1 N N N 168.693 153.904 163.343 -0.132 1.049 4.359 H2 BWQ 40 BWQ H3 H3 H 0 1 N N N 168.383 153.855 165.111 1.483 0.692 3.698 H3 BWQ 41 BWQ H4 H4 H 0 1 N N N 168.183 156.400 163.362 -1.126 0.705 2.113 H4 BWQ 42 BWQ H5 H5 H 0 1 N N N 170.207 157.102 164.609 0.619 1.344 0.621 H5 BWQ 43 BWQ H6 H6 H 0 1 N N N 170.228 155.532 165.481 1.786 0.235 1.381 H6 BWQ 44 BWQ H7 H7 H 0 1 N N N 170.539 155.581 163.713 0.453 -0.414 0.395 H7 BWQ 45 BWQ H8 H8 H 0 1 N N N 166.712 156.181 165.503 0.624 -1.485 3.283 H8 BWQ 46 BWQ H9 H9 H 0 1 N N N 168.244 156.061 166.434 -1.133 -1.260 3.456 H9 BWQ 47 BWQ H10 H10 H 0 1 N N N 168.943 158.267 165.228 -0.818 -3.045 1.856 H10 BWQ 48 BWQ H11 H11 H 0 1 N N N 166.743 159.375 160.508 -5.425 0.198 0.774 H11 BWQ 49 BWQ H12 H12 H 0 1 N N N 162.756 159.636 159.451 -7.103 0.160 0.260 H12 BWQ 50 BWQ H13 H13 H 0 1 N N N 163.760 157.682 158.680 -8.837 1.538 -1.787 H13 BWQ 51 BWQ H14 H14 H 0 1 N N N 165.098 158.575 157.881 -9.208 0.127 -0.756 H14 BWQ 52 BWQ H15 H15 H 0 1 N N N 162.283 157.996 156.851 -9.871 2.912 -0.282 H15 BWQ 53 BWQ H16 H16 H 0 1 N N N 163.840 157.997 155.955 -10.243 1.502 0.749 H16 BWQ 54 BWQ H17 H17 H 0 1 N N N 163.814 160.327 155.658 -8.524 3.535 1.518 H17 BWQ 55 BWQ H18 H18 H 0 1 N N N 162.045 160.134 155.900 -8.376 1.851 2.113 H18 BWQ 56 BWQ H19 H19 H 0 1 N N N 163.866 161.606 157.580 -6.202 2.214 1.143 H19 BWQ 57 BWQ H20 H20 H 0 1 N N N 162.147 161.223 157.934 -6.876 3.183 -0.210 H20 BWQ 58 BWQ H21 H21 H 0 1 N N N 162.761 160.708 161.185 -4.758 0.612 -3.440 H21 BWQ 59 BWQ H22 H22 H 0 1 N N N 162.977 160.153 163.645 -2.514 -0.383 -3.270 H22 BWQ 60 BWQ H23 H23 H 0 1 N N N 164.316 159.477 166.441 -0.555 -2.116 -2.388 H23 BWQ 61 BWQ H24 H24 H 0 1 N N N 164.989 157.814 166.535 0.333 -0.742 -1.681 H24 BWQ 62 BWQ H25 H25 H 0 1 N N N 166.648 160.405 166.660 0.107 -3.580 -0.608 H25 BWQ 63 BWQ H26 H26 H 0 1 N N N 169.373 159.558 169.529 3.865 -2.423 1.215 H26 BWQ 64 BWQ H27 H27 H 0 1 N N N 168.105 157.874 171.041 3.184 0.170 -0.229 H27 BWQ 65 BWQ H28 H28 H 0 1 N N N 167.811 156.921 169.547 3.783 0.078 1.444 H28 BWQ 66 BWQ H29 H29 H 0 1 N N N 170.118 156.414 169.262 5.823 -1.087 0.650 H29 BWQ 67 BWQ H30 H30 H 0 1 N N N 170.649 157.799 170.276 5.224 -0.995 -1.024 H30 BWQ 68 BWQ H31 H31 H 0 1 N N N 172.185 155.043 171.943 9.619 1.825 -0.549 H31 BWQ 69 BWQ H32 H32 H 0 1 N N N 172.630 153.316 171.725 9.019 1.917 -2.222 H32 BWQ 70 BWQ H33 H33 H 0 1 N N N 172.065 154.283 170.320 9.361 3.411 -1.316 H33 BWQ 71 BWQ H34 H34 H 0 1 N N N 170.557 154.320 173.781 7.880 4.087 0.580 H34 BWQ 72 BWQ H35 H35 H 0 1 N N N 169.299 153.095 173.405 6.485 3.075 1.024 H35 BWQ 73 BWQ H36 H36 H 0 1 N N N 171.026 152.609 173.497 8.139 2.501 1.347 H36 BWQ 74 BWQ H37 H37 H 0 1 N N N 170.869 151.621 171.256 7.039 4.216 -1.769 H37 BWQ 75 BWQ H38 H38 H 0 1 N N N 169.142 152.106 171.166 6.698 2.723 -2.675 H38 BWQ 76 BWQ H39 H39 H 0 1 N N N 170.279 152.588 169.862 5.644 3.204 -1.325 H39 BWQ 77 BWQ H40 H40 H 0 1 N N N 167.914 158.529 162.772 -3.143 -0.994 2.004 H40 BWQ 78 BWQ H41 H41 H 0 1 N N N 167.199 160.271 170.182 3.913 -2.556 -1.219 H41 BWQ 79 # 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 BWQ C15 C14 SING N N 1 BWQ C15 C16 SING N N 2 BWQ C14 C13 SING N N 3 BWQ C16 C12 SING N N 4 BWQ C13 C12 SING N N 5 BWQ C12 O11 SING N N 6 BWQ O11 C10 SING N N 7 BWQ C10 C09 DOUB Y N 8 BWQ C10 C17 SING Y N 9 BWQ C09 C08 SING Y N 10 BWQ C17 C18 DOUB Y N 11 BWQ C08 N07 SING Y N 12 BWQ C08 C19 DOUB Y N 13 BWQ C18 C19 SING Y N 14 BWQ N07 C06 SING Y N 15 BWQ C19 C20 SING Y N 16 BWQ C01 C02 SING N N 17 BWQ C02 C03 SING N N 18 BWQ C02 C04 SING N N 19 BWQ C06 C20 DOUB Y N 20 BWQ C06 C05 SING N N 21 BWQ C20 C21 SING N N 22 BWQ C05 C04 SING N N 23 BWQ C05 N38 SING N N 24 BWQ C21 C22 SING N N 25 BWQ N38 C22 SING N N 26 BWQ N38 C36 SING N N 27 BWQ C22 C23 SING N N 28 BWQ O37 C36 DOUB N N 29 BWQ C36 C26 SING N N 30 BWQ C23 O24 DOUB N N 31 BWQ C23 N25 SING N N 32 BWQ C26 N25 SING N N 33 BWQ C26 C27 SING N N 34 BWQ C27 C28 SING N N 35 BWQ C28 C29 SING N N 36 BWQ C35 C32 SING N N 37 BWQ O31 C29 SING N N 38 BWQ O31 C32 SING N N 39 BWQ C33 C32 SING N N 40 BWQ C29 O30 DOUB N N 41 BWQ C32 C34 SING N N 42 BWQ C01 H1 SING N N 43 BWQ C01 H2 SING N N 44 BWQ C01 H3 SING N N 45 BWQ C02 H4 SING N N 46 BWQ C03 H5 SING N N 47 BWQ C03 H6 SING N N 48 BWQ C03 H7 SING N N 49 BWQ C04 H8 SING N N 50 BWQ C04 H9 SING N N 51 BWQ C05 H10 SING N N 52 BWQ C09 H11 SING N N 53 BWQ C12 H12 SING N N 54 BWQ C13 H13 SING N N 55 BWQ C13 H14 SING N N 56 BWQ C14 H15 SING N N 57 BWQ C14 H16 SING N N 58 BWQ C15 H17 SING N N 59 BWQ C15 H18 SING N N 60 BWQ C16 H19 SING N N 61 BWQ C16 H20 SING N N 62 BWQ C17 H21 SING N N 63 BWQ C18 H22 SING N N 64 BWQ C21 H23 SING N N 65 BWQ C21 H24 SING N N 66 BWQ C22 H25 SING N N 67 BWQ C26 H26 SING N N 68 BWQ C27 H27 SING N N 69 BWQ C27 H28 SING N N 70 BWQ C28 H29 SING N N 71 BWQ C28 H30 SING N N 72 BWQ C33 H31 SING N N 73 BWQ C33 H32 SING N N 74 BWQ C33 H33 SING N N 75 BWQ C34 H34 SING N N 76 BWQ C34 H35 SING N N 77 BWQ C34 H36 SING N N 78 BWQ C35 H37 SING N N 79 BWQ C35 H38 SING N N 80 BWQ C35 H39 SING N N 81 BWQ N07 H40 SING N N 82 BWQ N25 H41 SING N N 83 # 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 BWQ InChI InChI 1.03 "InChI=1S/C30H41N3O5/c1-17(2)14-24-27-21(20-11-10-19(15-23(20)31-27)37-18-8-6-7-9-18)16-25-28(35)32-22(29(36)33(24)25)12-13-26(34)38-30(3,4)5/h10-11,15,17-18,22,24-25,31H,6-9,12-14,16H2,1-5H3,(H,32,35)/t22-,24-,25-/m0/s1" BWQ InChIKey InChI 1.03 MVNIRJAHJUCHLD-HVCNVCAESA-N BWQ SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O" BWQ SMILES CACTVS 3.385 "CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH](CCC(=O)OC(C)(C)C)C2=O" BWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]5N1C(=O)[C@@H](NC5=O)CCC(=O)OC(C)(C)C" BWQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC1c2c(c3ccc(cc3[nH]2)OC4CCCC4)CC5N1C(=O)C(NC5=O)CCC(=O)OC(C)(C)C" # 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 BWQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BWQ "Create component" 2017-10-27 EBI BWQ "Initial release" 2018-04-11 RCSB #