data_CG5 # _chem_comp.id CG5 _chem_comp.name "(9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H34 F N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-25 _chem_comp.pdbx_modified_date 2019-03-08 _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 623.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CG5 _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 6F1W _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 CG5 C1 C1 C 0 1 N N N -14.204 -34.023 -16.858 4.786 1.248 0.444 C1 CG5 1 CG5 C02 C2 C 0 1 N N N -15.444 -32.256 -15.813 4.661 2.781 -1.492 C02 CG5 2 CG5 C03 C3 C 0 1 N N S -16.439 -31.240 -16.284 4.195 4.244 -1.696 C03 CG5 3 CG5 C05 C4 C 0 1 N N R -16.181 -31.260 -17.762 3.348 4.573 -0.447 C05 CG5 4 CG5 C07 C5 C 0 1 N N R -15.891 -32.710 -18.120 3.328 3.252 0.375 C07 CG5 5 CG5 C08 C6 C 0 1 N N N -14.925 -32.814 -19.272 2.112 2.463 -0.126 C08 CG5 6 CG5 C10 C7 C 0 1 Y N N -13.887 -34.583 -18.175 3.505 0.461 0.347 C10 CG5 7 CG5 C11 C8 C 0 1 Y N N -13.133 -35.767 -18.450 3.335 -0.882 0.483 C11 CG5 8 CG5 C12 C9 C 0 1 Y N N -13.093 -35.833 -19.809 1.960 -1.149 0.328 C12 CG5 9 CG5 C13 C10 C 0 1 Y N N -13.764 -34.747 -20.318 1.340 0.049 0.098 C13 CG5 10 CG5 C14 C11 C 0 1 N N N -13.901 -34.446 -21.780 -0.097 0.250 -0.115 C14 CG5 11 CG5 C17 C12 C 0 1 Y N N -12.926 -34.843 -23.925 -1.936 1.681 -0.568 C17 CG5 12 CG5 C19 C13 C 0 1 Y N N -11.756 -35.279 -25.799 -3.676 2.949 -1.411 C19 CG5 13 CG5 C20 C14 C 0 1 Y N N -12.460 -34.354 -26.530 -4.616 2.144 -0.806 C20 CG5 14 CG5 C21 C15 C 0 1 Y N N -13.453 -33.685 -25.929 -4.189 1.048 -0.048 C21 CG5 15 CG5 C22 C16 C 0 1 Y N N -13.683 -33.939 -24.601 -2.817 0.819 0.068 C22 CG5 16 CG5 C23 C17 C 0 1 Y N N -14.251 -32.685 -26.667 -5.168 0.156 0.619 C23 CG5 17 CG5 C24 C18 C 0 1 Y N N -14.783 -31.449 -26.128 -6.015 0.445 1.652 C24 CG5 18 CG5 C27 C19 C 0 1 Y N N -14.637 -32.620 -27.995 -5.472 -1.257 0.326 C27 CG5 19 CG5 C28 C20 C 0 1 Y N N -14.483 -33.620 -29.063 -4.853 -2.115 -0.713 C28 CG5 20 CG5 C29 C21 C 0 1 Y N N -14.066 -33.292 -30.320 -4.530 -1.581 -1.959 C29 CG5 21 CG5 C30 C22 C 0 1 Y N N -14.010 -34.232 -31.300 -3.949 -2.381 -2.921 C30 CG5 22 CG5 C31 C23 C 0 1 Y N N -14.378 -35.526 -31.014 -3.687 -3.715 -2.649 C31 CG5 23 CG5 C33 C24 C 0 1 Y N N -14.816 -35.870 -29.763 -4.006 -4.250 -1.412 C33 CG5 24 CG5 C34 C25 C 0 1 Y N N -14.888 -34.909 -28.805 -4.587 -3.457 -0.444 C34 CG5 25 CG5 C35 C26 C 0 1 N N N -14.737 -30.781 -24.816 -6.148 1.766 2.365 C35 CG5 26 CG5 C36 C27 C 0 1 N N N -14.692 -29.283 -24.900 -7.580 2.284 2.216 C36 CG5 27 CG5 C37 C28 C 0 1 N N N -15.941 -31.150 -24.014 -5.826 1.579 3.849 C37 CG5 28 CG5 C38 C29 C 0 1 Y N N -12.618 -36.734 -17.488 4.402 -1.881 0.744 C38 CG5 29 CG5 C39 C30 C 0 1 Y N N -11.872 -36.372 -16.412 4.251 -2.810 1.772 C39 CG5 30 CG5 C40 C31 C 0 1 Y N N -11.443 -37.333 -15.553 5.243 -3.737 2.012 C40 CG5 31 CG5 C41 C32 C 0 1 Y N N -11.771 -38.639 -15.763 6.391 -3.746 1.232 C41 CG5 32 CG5 C43 C33 C 0 1 N N N -12.070 -40.717 -14.759 8.522 -4.613 0.631 C43 CG5 33 CG5 C44 C34 C 0 1 Y N N -12.557 -39.028 -16.804 6.544 -2.822 0.208 C44 CG5 34 CG5 C45 C35 C 0 1 Y N N -12.970 -38.053 -17.678 5.552 -1.896 -0.041 C45 CG5 35 CG5 F32 F1 F 0 1 N N N -14.284 -36.411 -31.944 -3.118 -4.495 -3.594 F32 CG5 36 CG5 N01 N1 N 0 1 N N N -15.395 -33.251 -16.873 4.587 2.599 -0.033 N01 CG5 37 CG5 N09 N2 N 0 1 Y N N -14.210 -34.037 -19.295 2.301 1.031 0.102 N09 CG5 38 CG5 N16 N3 N 0 1 N N N -13.097 -35.103 -22.627 -0.564 1.466 -0.462 N16 CG5 39 CG5 N18 N4 N 0 1 Y N N -11.978 -35.457 -24.557 -2.386 2.704 -1.281 N18 CG5 40 CG5 N26 N5 N 0 1 Y N N -15.355 -31.516 -28.205 -6.407 -1.592 1.181 N26 CG5 41 CG5 O04 O1 O 0 1 N N N -17.738 -31.712 -16.044 5.322 5.118 -1.776 O04 CG5 42 CG5 O06 O2 O 0 1 N N N -17.263 -30.726 -18.435 3.959 5.622 0.307 O06 CG5 43 CG5 O15 O3 O 0 1 N N N -14.672 -33.595 -22.052 -0.868 -0.682 0.021 O15 CG5 44 CG5 O25 O4 O 0 1 Y N N -15.394 -30.859 -27.113 -6.703 -0.674 1.908 O25 CG5 45 CG5 O42 O5 O 0 1 N N N -11.352 -39.532 -14.886 7.367 -4.661 1.472 O42 CG5 46 CG5 H1 H1 H 0 1 N N N -14.327 -34.849 -16.143 5.112 1.278 1.483 H1 CG5 47 CG5 H11 H2 H 0 1 N N N -13.370 -33.381 -16.537 5.552 0.763 -0.160 H11 CG5 48 CG5 H021 H3 H 0 0 N N N -15.775 -32.713 -14.868 3.990 2.089 -2.000 H021 CG5 49 CG5 H022 H4 H 0 0 N N N -14.456 -31.793 -15.671 5.685 2.650 -1.843 H022 CG5 50 CG5 H031 H5 H 0 0 N N N -16.247 -30.248 -15.849 3.588 4.326 -2.598 H031 CG5 51 CG5 H051 H6 H 0 0 N N N -15.277 -30.667 -17.967 2.336 4.855 -0.737 H051 CG5 52 CG5 H071 H7 H 0 0 N N N -16.834 -33.205 -18.395 3.291 3.435 1.449 H071 CG5 53 CG5 H081 H8 H 0 0 N N N -14.202 -31.988 -19.197 1.222 2.798 0.406 H081 CG5 54 CG5 H082 H9 H 0 0 N N N -15.490 -32.722 -20.211 1.982 2.643 -1.194 H082 CG5 55 CG5 H121 H10 H 0 0 N N N -12.615 -36.608 -20.389 1.485 -2.117 0.381 H121 CG5 56 CG5 H191 H11 H 0 0 N N N -10.996 -35.870 -26.289 -3.999 3.794 -2.002 H191 CG5 57 CG5 H201 H12 H 0 0 N N N -12.219 -34.170 -27.566 -5.670 2.353 -0.919 H201 CG5 58 CG5 H221 H13 H 0 0 N N N -14.475 -33.415 -24.087 -2.447 -0.017 0.644 H221 CG5 59 CG5 H291 H14 H 0 0 N N N -13.777 -32.275 -30.539 -4.735 -0.542 -2.172 H291 CG5 60 CG5 H301 H15 H 0 0 N N N -13.680 -33.966 -32.293 -3.698 -1.968 -3.887 H301 CG5 61 CG5 H331 H16 H 0 0 N N N -15.100 -36.888 -29.541 -3.801 -5.290 -1.205 H331 CG5 62 CG5 H341 H17 H 0 0 N N N -15.269 -35.161 -27.826 -4.832 -3.874 0.521 H341 CG5 63 CG5 H351 H18 H 0 0 N N N -13.842 -31.124 -24.277 -5.454 2.485 1.931 H351 CG5 64 CG5 H363 H19 H 0 0 N N N -14.659 -28.859 -23.885 -8.274 1.565 2.651 H363 CG5 65 CG5 H362 H20 H 0 0 N N N -13.794 -28.974 -25.455 -7.676 3.239 2.731 H362 CG5 66 CG5 H361 H21 H 0 0 N N N -15.589 -28.918 -25.421 -7.809 2.417 1.158 H361 CG5 67 CG5 H372 H22 H 0 0 N N N -15.899 -30.647 -23.036 -4.806 1.210 3.956 H372 CG5 68 CG5 H373 H23 H 0 0 N N N -16.849 -30.835 -24.549 -5.922 2.534 4.365 H373 CG5 69 CG5 H371 H24 H 0 0 N N N -15.963 -32.240 -23.865 -6.520 0.860 4.284 H371 CG5 70 CG5 H391 H25 H 0 0 N N N -11.623 -35.335 -16.242 3.358 -2.803 2.380 H391 CG5 71 CG5 H401 H26 H 0 0 N N N -10.839 -37.061 -14.700 5.127 -4.458 2.809 H401 CG5 72 CG5 H432 H27 H 0 0 N N N -11.599 -41.352 -13.994 8.223 -4.768 -0.405 H432 CG5 73 CG5 H431 H28 H 0 0 N N N -13.104 -40.489 -14.460 9.002 -3.639 0.728 H431 CG5 74 CG5 H433 H29 H 0 0 N N N -12.076 -41.247 -15.723 9.221 -5.394 0.929 H433 CG5 75 CG5 H441 H30 H 0 0 N N N -12.844 -40.061 -16.937 7.438 -2.831 -0.398 H441 CG5 76 CG5 H451 H31 H 0 0 N N N -13.580 -38.324 -18.527 5.670 -1.180 -0.841 H451 CG5 77 CG5 H161 H33 H 0 0 N N N -12.572 -35.865 -22.248 0.056 2.191 -0.637 H161 CG5 78 CG5 H041 H34 H 0 0 N N N -17.911 -31.703 -15.110 5.915 4.930 -2.516 H041 CG5 79 CG5 H061 H35 H 0 0 N N N -17.389 -29.823 -18.167 4.043 6.456 -0.175 H061 CG5 80 # # 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 CG5 F32 C31 SING N N 1 CG5 C30 C31 DOUB Y N 2 CG5 C30 C29 SING Y N 3 CG5 C31 C33 SING Y N 4 CG5 C29 C28 DOUB Y N 5 CG5 C33 C34 DOUB Y N 6 CG5 C28 C34 SING Y N 7 CG5 C28 C27 SING N N 8 CG5 N26 C27 DOUB Y N 9 CG5 N26 O25 SING Y N 10 CG5 C27 C23 SING Y N 11 CG5 O25 C24 SING Y N 12 CG5 C23 C24 DOUB Y N 13 CG5 C23 C21 SING N N 14 CG5 C20 C21 DOUB Y N 15 CG5 C20 C19 SING Y N 16 CG5 C24 C35 SING N N 17 CG5 C21 C22 SING Y N 18 CG5 C19 N18 DOUB Y N 19 CG5 C36 C35 SING N N 20 CG5 C35 C37 SING N N 21 CG5 C22 C17 DOUB Y N 22 CG5 N18 C17 SING Y N 23 CG5 C17 N16 SING N N 24 CG5 N16 C14 SING N N 25 CG5 O15 C14 DOUB N N 26 CG5 C14 C13 SING N N 27 CG5 C13 C12 DOUB Y N 28 CG5 C13 N09 SING Y N 29 CG5 C12 C11 SING Y N 30 CG5 N09 C08 SING N N 31 CG5 N09 C10 SING Y N 32 CG5 C08 C07 SING N N 33 CG5 C11 C10 DOUB Y N 34 CG5 C11 C38 SING N N 35 CG5 O06 C05 SING N N 36 CG5 C10 C1 SING N N 37 CG5 C07 C05 SING N N 38 CG5 C07 N01 SING N N 39 CG5 C05 C03 SING N N 40 CG5 C45 C38 DOUB Y N 41 CG5 C45 C44 SING Y N 42 CG5 C38 C39 SING Y N 43 CG5 N01 C1 SING N N 44 CG5 N01 C02 SING N N 45 CG5 C44 C41 DOUB Y N 46 CG5 C39 C40 DOUB Y N 47 CG5 C03 O04 SING N N 48 CG5 C03 C02 SING N N 49 CG5 C41 C40 SING Y N 50 CG5 C41 O42 SING N N 51 CG5 O42 C43 SING N N 52 CG5 C1 H1 SING N N 53 CG5 C1 H11 SING N N 54 CG5 C02 H021 SING N N 55 CG5 C02 H022 SING N N 56 CG5 C03 H031 SING N N 57 CG5 C05 H051 SING N N 58 CG5 C07 H071 SING N N 59 CG5 C08 H081 SING N N 60 CG5 C08 H082 SING N N 61 CG5 C12 H121 SING N N 62 CG5 C19 H191 SING N N 63 CG5 C20 H201 SING N N 64 CG5 C22 H221 SING N N 65 CG5 C29 H291 SING N N 66 CG5 C30 H301 SING N N 67 CG5 C33 H331 SING N N 68 CG5 C34 H341 SING N N 69 CG5 C35 H351 SING N N 70 CG5 C36 H363 SING N N 71 CG5 C36 H362 SING N N 72 CG5 C36 H361 SING N N 73 CG5 C37 H372 SING N N 74 CG5 C37 H373 SING N N 75 CG5 C37 H371 SING N N 76 CG5 C39 H391 SING N N 77 CG5 C40 H401 SING N N 78 CG5 C43 H432 SING N N 79 CG5 C43 H431 SING N N 80 CG5 C43 H433 SING N N 81 CG5 C44 H441 SING N N 82 CG5 C45 H451 SING N N 83 CG5 N16 H161 SING N N 84 CG5 O04 H041 SING N N 85 CG5 O06 H061 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 CG5 InChI InChI 1.03 "InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m1/s1" CG5 InChIKey InChI 1.03 VRODZCFGQSWGFE-ZLWRCJDJSA-N CG5 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2cc(n3C[C@@H]4[C@@H](O)[C@@H](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C" CG5 SMILES CACTVS 3.385 "COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C" CG5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4C[C@@H]6[C@H]([C@H](CN6C5)O)O)c7ccc(cc7)OC" CG5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)OC" # _pdbx_chem_comp_identifier.comp_id CG5 _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 "(9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-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 CG5 "Create component" 2017-11-25 EBI CG5 "Initial release" 2019-03-13 RCSB ##