data_5BF # _chem_comp.id 5BF _chem_comp.name "(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H37 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-15 _chem_comp.pdbx_modified_date 2014-07-18 _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 607.695 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BF _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 4Q2K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 5BF C01 C01 C 0 1 Y N N 44.184 15.413 11.297 1.059 3.392 2.428 C01 5BF 1 5BF C02 C02 C 0 1 Y N N 43.979 14.765 12.512 0.037 2.650 2.983 C02 5BF 2 5BF C03 C03 C 0 1 Y N N 43.934 15.504 13.689 -1.021 2.233 2.198 C03 5BF 3 5BF C04 C04 C 0 1 N N N 43.706 14.803 15.008 -2.126 1.416 2.819 C04 5BF 4 5BF C05 C05 C 0 1 Y N N 44.091 16.890 13.647 -1.066 2.568 0.857 C05 5BF 5 5BF C06 C06 C 0 1 Y N N 44.296 17.532 12.428 -0.051 3.321 0.299 C06 5BF 6 5BF C07 C07 C 0 1 Y N N 44.351 16.787 11.259 1.014 3.739 1.086 C07 5BF 7 5BF O08 O08 O 0 1 N N N 44.528 17.389 10.048 2.014 4.482 0.543 O08 5BF 8 5BF C09 C09 C 0 1 N N N 45.600 18.272 9.778 3.355 4.039 0.755 C09 5BF 9 5BF C10 C10 C 0 1 N N N 46.680 17.540 9.028 3.941 3.537 -0.568 C10 5BF 10 5BF C11 C11 C 0 1 N N N 47.654 17.132 10.098 5.253 2.796 -0.295 C11 5BF 11 5BF C12 C12 C 0 1 N N N 49.000 17.235 9.441 5.930 2.461 -1.625 C12 5BF 12 5BF O13 O13 O 0 1 N N N 49.233 15.908 9.046 6.743 1.297 -1.475 O13 5BF 13 5BF C14 C14 C 0 1 Y N N 50.076 15.120 9.760 6.099 0.114 -1.307 C14 5BF 14 5BF C15 C15 C 0 1 Y N N 50.539 14.019 9.076 5.118 -0.276 -2.207 C15 5BF 15 5BF C16 C16 C 0 1 Y N N 51.416 13.158 9.687 4.454 -1.475 -2.026 C16 5BF 16 5BF C17 C17 C 0 1 Y N N 50.464 15.383 11.081 6.426 -0.712 -0.240 C17 5BF 17 5BF C18 C18 C 0 1 Y N N 51.344 14.497 11.698 5.754 -1.905 -0.060 C18 5BF 18 5BF C19 C19 C 0 1 Y N N 51.819 13.389 10.985 4.764 -2.283 -0.949 C19 5BF 19 5BF C20 C20 C 0 1 N N N 52.767 12.371 11.587 4.022 -3.580 -0.743 C20 5BF 20 5BF C21 C21 C 0 1 N N N 51.916 11.285 12.249 3.077 -3.439 0.452 C21 5BF 21 5BF C22 C22 C 0 1 N N N 51.307 11.839 13.521 2.052 -4.543 0.427 C22 5BF 22 5BF O23 O23 O 0 1 N N N 51.993 11.978 14.509 2.381 -5.668 0.116 O23 5BF 23 5BF C24 C24 C 0 1 Y N N 49.865 12.223 13.589 0.660 -4.257 0.778 C24 5BF 24 5BF N25 N25 N 0 1 Y N N 49.294 12.761 14.677 0.161 -3.030 1.125 N25 5BF 25 5BF C26 C26 C 0 1 Y N N 48.880 12.074 12.616 -0.377 -5.172 0.829 C26 5BF 26 5BF C27 C27 C 0 1 Y N N 47.694 12.542 13.135 -1.533 -4.477 1.174 C27 5BF 27 5BF C28 C28 C 0 1 Y N N 47.997 12.952 14.417 -1.186 -3.149 1.329 C28 5BF 28 5BF C29 C29 C 0 1 N N N 47.079 13.540 15.386 -2.109 -2.037 1.614 C29 5BF 29 5BF O30 O30 O 0 1 N N N 47.577 14.100 16.342 -3.311 -2.210 1.556 O30 5BF 30 5BF N31 N31 N 0 1 N N N 45.723 13.429 15.181 -1.608 -0.812 1.945 N31 5BF 31 5BF C32 C32 C 0 1 N N S 45.028 14.599 15.746 -2.556 0.301 1.867 C32 5BF 32 5BF C33 C33 C 0 1 N N N 44.728 14.307 17.183 -2.588 0.829 0.456 C33 5BF 33 5BF O34 O34 O 0 1 N N N 44.464 13.061 17.537 -1.692 0.556 -0.314 O34 5BF 34 5BF N35 N35 N 0 1 N N N 44.732 15.253 18.027 -3.613 1.605 0.050 N35 5BF 35 5BF C36 C36 C 0 1 N N S 44.400 14.957 19.410 -3.704 2.023 -1.351 C36 5BF 36 5BF C37 C37 C 0 1 N N N 42.953 15.293 19.637 -3.263 3.458 -1.477 C37 5BF 37 5BF O38 O38 O 0 1 N N N 42.409 14.906 20.660 -2.932 4.076 -0.495 O38 5BF 38 5BF C39 C39 C 0 1 N N N 45.153 15.886 20.334 -5.152 1.890 -1.829 C39 5BF 39 5BF C40 C40 C 0 1 Y N N 46.619 15.617 20.365 -5.553 0.437 -1.819 C40 5BF 40 5BF C41 C41 C 0 1 Y N N 47.137 14.328 20.455 -6.120 -0.116 -0.686 C41 5BF 41 5BF C42 C42 C 0 1 Y N N 48.515 14.148 20.492 -6.488 -1.448 -0.677 C42 5BF 42 5BF C43 C43 C 0 1 Y N N 49.363 15.244 20.446 -6.288 -2.228 -1.801 C43 5BF 43 5BF C44 C44 C 0 1 Y N N 48.837 16.524 20.375 -5.721 -1.676 -2.934 C44 5BF 44 5BF C45 C45 C 0 1 Y N N 47.465 16.707 20.340 -5.359 -0.342 -2.945 C45 5BF 45 5BF H1 H1 H 0 1 N N N 44.213 14.842 10.381 1.892 3.707 3.039 H1 5BF 46 5BF H2 H2 H 0 1 N N N 43.855 13.692 12.540 0.064 2.395 4.032 H2 5BF 47 5BF H3 H3 H 0 1 N N N 43.035 15.414 15.630 -1.770 0.978 3.751 H3 5BF 48 5BF H4 H4 H 0 1 N N N 43.242 13.823 14.821 -2.978 2.062 3.028 H4 5BF 49 5BF H5 H5 H 0 1 N N N 44.054 17.465 14.560 -1.893 2.240 0.246 H5 5BF 50 5BF H6 H6 H 0 1 N N N 44.412 18.605 12.393 -0.088 3.588 -0.747 H6 5BF 51 5BF H7 H7 H 0 1 N N N 46.007 18.654 10.726 3.957 4.867 1.128 H7 5BF 52 5BF H8 H8 H 0 1 N N N 45.237 19.113 9.169 3.359 3.229 1.485 H8 5BF 53 5BF H9 H9 H 0 1 N N N 46.270 16.657 8.515 3.233 2.860 -1.045 H9 5BF 54 5BF H10 H10 H 0 1 N N N 47.162 18.201 8.292 4.133 4.385 -1.225 H10 5BF 55 5BF H11 H11 H 0 1 N N N 47.590 17.811 10.961 5.912 3.429 0.299 H11 5BF 56 5BF H12 H12 H 0 1 N N N 47.460 16.101 10.427 5.044 1.875 0.249 H12 5BF 57 5BF H13 H13 H 0 1 N N N 49.766 17.581 10.151 5.168 2.275 -2.382 H13 5BF 58 5BF H14 H14 H 0 1 N N N 48.971 17.911 8.574 6.552 3.300 -1.936 H14 5BF 59 5BF H15 H15 H 0 1 N N N 50.214 13.833 8.063 4.874 0.356 -3.048 H15 5BF 60 5BF H16 H16 H 0 1 N N N 51.791 12.299 9.151 3.691 -1.779 -2.727 H16 5BF 61 5BF H17 H17 H 0 1 N N N 50.091 16.250 11.606 7.205 -0.422 0.449 H17 5BF 62 5BF H18 H18 H 0 1 N N N 51.658 14.663 12.718 6.002 -2.544 0.775 H18 5BF 63 5BF H19 H19 H 0 1 N N N 53.393 11.929 10.798 3.444 -3.815 -1.637 H19 5BF 64 5BF H20 H20 H 0 1 N N N 53.410 12.854 12.338 4.735 -4.380 -0.549 H20 5BF 65 5BF H21 H21 H 0 1 N N N 51.115 10.975 11.562 3.651 -3.499 1.377 H21 5BF 66 5BF H22 H22 H 0 1 N N N 52.548 10.418 12.491 2.571 -2.474 0.403 H22 5BF 67 5BF H23 H23 H 0 1 N N N 49.759 12.981 15.535 0.676 -2.213 1.212 H23 5BF 68 5BF H24 H24 H 0 1 N N N 49.022 11.663 11.627 -0.302 -6.232 0.636 H24 5BF 69 5BF H25 H25 H 0 1 N N N 46.733 12.580 12.644 -2.520 -4.899 1.298 H25 5BF 70 5BF H26 H26 H 0 1 N N N 45.274 12.666 14.716 -0.684 -0.687 2.213 H26 5BF 71 5BF H27 H27 H 0 1 N N N 45.650 15.502 15.659 -3.550 -0.050 2.146 H27 5BF 72 5BF H28 H28 H 0 1 N N N 44.959 16.185 17.746 -4.289 1.887 0.685 H28 5BF 73 5BF H29 H29 H 0 1 N N N 44.604 13.906 19.661 -3.060 1.390 -1.962 H29 5BF 74 5BF H30 H30 H 0 1 N N N 42.402 15.868 18.907 -3.244 3.934 -2.447 H30 5BF 75 5BF H31 H31 H 0 1 N N N 44.994 16.921 19.996 -5.807 2.452 -1.164 H31 5BF 76 5BF H32 H32 H 0 1 N N N 44.753 15.767 21.352 -5.237 2.283 -2.842 H32 5BF 77 5BF H33 H33 H 0 1 N N N 46.475 13.476 20.496 -6.275 0.494 0.192 H33 5BF 78 5BF H34 H34 H 0 1 N N N 48.926 13.151 20.557 -6.930 -1.880 0.209 H34 5BF 79 5BF H35 H35 H 0 1 N N N 50.433 15.100 20.465 -6.575 -3.269 -1.793 H35 5BF 80 5BF H36 H36 H 0 1 N N N 49.497 17.378 20.347 -5.565 -2.285 -3.812 H36 5BF 81 5BF H37 H37 H 0 1 N N N 47.056 17.705 20.293 -4.920 0.091 -3.832 H37 5BF 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 5BF C10 C09 SING N N 1 5BF C10 C11 SING N N 2 5BF O13 C12 SING N N 3 5BF O13 C14 SING N N 4 5BF C15 C16 DOUB Y N 5 5BF C15 C14 SING Y N 6 5BF C12 C11 SING N N 7 5BF C16 C19 SING Y N 8 5BF C14 C17 DOUB Y N 9 5BF C09 O08 SING N N 10 5BF O08 C07 SING N N 11 5BF C19 C20 SING N N 12 5BF C19 C18 DOUB Y N 13 5BF C17 C18 SING Y N 14 5BF C07 C01 DOUB Y N 15 5BF C07 C06 SING Y N 16 5BF C01 C02 SING Y N 17 5BF C20 C21 SING N N 18 5BF C21 C22 SING N N 19 5BF C06 C05 DOUB Y N 20 5BF C02 C03 DOUB Y N 21 5BF C26 C27 SING Y N 22 5BF C26 C24 DOUB Y N 23 5BF C27 C28 DOUB Y N 24 5BF C22 C24 SING N N 25 5BF C22 O23 DOUB N N 26 5BF C24 N25 SING Y N 27 5BF C05 C03 SING Y N 28 5BF C03 C04 SING N N 29 5BF C28 N25 SING Y N 30 5BF C28 C29 SING N N 31 5BF C04 C32 SING N N 32 5BF N31 C29 SING N N 33 5BF N31 C32 SING N N 34 5BF C29 O30 DOUB N N 35 5BF C32 C33 SING N N 36 5BF C33 O34 DOUB N N 37 5BF C33 N35 SING N N 38 5BF N35 C36 SING N N 39 5BF C36 C37 SING N N 40 5BF C36 C39 SING N N 41 5BF C37 O38 DOUB N N 42 5BF C39 C40 SING N N 43 5BF C45 C40 DOUB Y N 44 5BF C45 C44 SING Y N 45 5BF C40 C41 SING Y N 46 5BF C44 C43 DOUB Y N 47 5BF C43 C42 SING Y N 48 5BF C41 C42 DOUB Y N 49 5BF C01 H1 SING N N 50 5BF C02 H2 SING N N 51 5BF C04 H3 SING N N 52 5BF C04 H4 SING N N 53 5BF C05 H5 SING N N 54 5BF C06 H6 SING N N 55 5BF C09 H7 SING N N 56 5BF C09 H8 SING N N 57 5BF C10 H9 SING N N 58 5BF C10 H10 SING N N 59 5BF C11 H11 SING N N 60 5BF C11 H12 SING N N 61 5BF C12 H13 SING N N 62 5BF C12 H14 SING N N 63 5BF C15 H15 SING N N 64 5BF C16 H16 SING N N 65 5BF C17 H17 SING N N 66 5BF C18 H18 SING N N 67 5BF C20 H19 SING N N 68 5BF C20 H20 SING N N 69 5BF C21 H21 SING N N 70 5BF C21 H22 SING N N 71 5BF N25 H23 SING N N 72 5BF C26 H24 SING N N 73 5BF C27 H25 SING N N 74 5BF N31 H26 SING N N 75 5BF C32 H27 SING N N 76 5BF N35 H28 SING N N 77 5BF C36 H29 SING N N 78 5BF C37 H30 SING N N 79 5BF C39 H31 SING N N 80 5BF C39 H32 SING N N 81 5BF C41 H33 SING N N 82 5BF C42 H34 SING N N 83 5BF C43 H35 SING N N 84 5BF C44 H36 SING N N 85 5BF C45 H37 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 5BF SMILES ACDLabs 12.01 "O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5" 5BF InChI InChI 1.03 "InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1" 5BF InChIKey InChI 1.03 AGFHTNIIYCVXSL-UVMMSNCQSA-N 5BF SMILES_CANONICAL CACTVS 3.385 "O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3" 5BF SMILES CACTVS 3.385 "O=C[CH](Cc1ccccc1)NC(=O)[CH]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3" 5BF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H](C=O)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2" 5BF SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(C=O)NC(=O)C2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2" # 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 5BF "SYSTEMATIC NAME" ACDLabs 12.01 "(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5BF "Create component" 2014-04-15 PDBJ 5BF "Initial release" 2014-07-23 RCSB #