data_C2K # _chem_comp.id C2K _chem_comp.name "(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 Cl F3 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-08 _chem_comp.pdbx_modified_date 2025-02-18 _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 521.916 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C2K _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 6EX8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 C2K CL1 CL1 CL 0 0 N N N N N N -10.407 0.848 2.286 0.310 5.144 2.068 CL1 C2K 1 C2K CBB C1 C 0 1 Y N N N N N -10.823 2.307 1.350 0.798 3.960 0.896 CBB C2K 2 C2K CD2 C2 C 0 1 Y N N N N N -10.340 2.506 0.060 1.580 2.887 1.280 CD2 C2K 3 C2K CG C3 C 0 1 Y N N N N N -10.722 3.642 -0.647 1.961 1.939 0.349 CG C2K 4 C2K CB C4 C 0 1 N N N N N N -10.313 3.867 -1.966 2.780 0.748 0.777 CB C2K 5 C2K CD1 C5 C 0 1 Y N N N N N -11.569 4.589 -0.078 1.579 2.072 -0.974 CD1 C2K 6 C2K CAK C6 C 0 1 Y N N N N N -12.068 4.391 1.221 0.798 3.144 -1.361 CAK C2K 7 C2K CBE C7 C 0 1 Y N N N N N -11.668 3.246 1.930 0.399 4.087 -0.427 CBE C2K 8 C2K OAX O1 O 0 1 N N N N N N -12.137 2.910 3.191 -0.397 5.122 -0.807 OAX C2K 9 C2K CAQ C8 C 0 1 N N N N N N -13.621 3.359 3.269 -1.739 4.788 -1.176 CAQ C2K 10 C2K CAO C9 C 0 1 N N N N N N -14.341 2.433 2.284 -2.082 3.407 -0.613 CAO C2K 11 C2K CAP C10 C 0 1 N N N N N N -15.715 3.031 1.823 -3.278 2.824 -1.368 CAP C2K 12 C2K CAR C11 C 0 1 N N N N N N -16.171 2.086 0.711 -3.576 1.419 -0.838 CAR C2K 13 C2K OAY O2 O 0 1 N N N N N N -15.390 2.472 -0.528 -2.465 0.563 -1.118 OAY C2K 14 C2K CBF C12 C 0 1 Y N N N N N -15.479 1.658 -1.584 -2.469 -0.656 -0.522 CBF C2K 15 C2K CAN C13 C 0 1 Y N N N N N -16.307 0.534 -1.687 -3.654 -1.369 -0.414 CAN C2K 16 C2K CBD C14 C 0 1 Y N N N N N -16.335 -0.231 -2.880 -3.666 -2.603 0.203 CBD C2K 17 C2K CBI C15 C 0 1 N N N N N N -17.170 -1.410 -2.989 -4.957 -3.372 0.317 CBI C2K 18 C2K FAE F1 F 0 1 N N N N N N -18.294 -1.122 -3.724 -6.029 -2.476 0.391 FAE C2K 19 C2K FAF F2 F 0 1 N N N N N N -17.538 -1.803 -1.815 -5.112 -4.192 -0.806 FAF C2K 20 C2K FAD F3 F 0 1 N N N N N N -16.498 -2.475 -3.520 -4.930 -4.162 1.471 FAD C2K 21 C2K CAJ C16 C 0 1 Y N N N N N -15.564 0.154 -3.959 -2.497 -3.138 0.720 CAJ C2K 22 C2K CAL C17 C 0 1 Y N N N N N -14.744 1.307 -3.830 -1.310 -2.448 0.615 CAL C2K 23 C2K CBG C18 C 0 1 Y N N N N N -14.650 2.041 -2.653 -1.282 -1.202 -0.016 CBG C2K 24 C2K CAZ C19 C 0 1 N N N N N N -13.834 3.176 -2.574 -0.009 -0.465 -0.143 CAZ C2K 25 C2K OAB O3 O 0 1 N N N N N N -14.249 4.321 -2.290 0.050 0.580 -0.761 OAB C2K 26 C2K N N1 N 0 1 N N N N N N -12.435 2.949 -2.867 1.106 -0.995 0.458 N C2K 27 C2K CA C20 C 0 1 N N S N N N -11.510 4.105 -2.898 2.374 -0.469 -0.056 CA C2K 28 C2K C C21 C 0 1 N N N N N N -11.153 4.185 -4.312 3.441 -1.528 0.051 C C2K 29 C2K O O4 O 0 1 N N N N N N -10.790 3.174 -4.895 3.296 -2.459 0.815 O C2K 30 C2K NAW N2 N 0 1 N N N N N N -11.170 5.412 -4.896 4.555 -1.441 -0.701 NAW C2K 31 C2K CBJ C22 C 0 1 N N N N N N -10.785 5.687 -6.293 5.592 -2.470 -0.597 CBJ C2K 32 C2K CAH C23 C 0 1 N N N N N N -9.338 5.602 -6.444 5.779 -3.050 0.743 CAH C2K 33 C2K NAA N3 N 0 1 N N N N N N -7.843 5.587 -6.576 5.923 -3.497 1.777 NAA C2K 34 C2K CAS C24 C 0 1 N N N N N N -11.436 6.888 -7.042 6.832 -2.316 -1.480 CAS C2K 35 C2K CAT C25 C 0 1 N N N N N N -11.883 5.448 -7.388 5.794 -3.394 -1.801 CAT C2K 36 C2K H1 H1 H 0 1 N N N N N N -9.674 1.784 -0.389 1.893 2.789 2.309 H1 C2K 37 C2K H2 H2 H 0 1 N N N N N N -9.754 2.989 -2.321 3.838 0.960 0.621 H2 C2K 38 C2K H3 H3 H 0 1 N N N N N N -9.660 4.752 -1.991 2.602 0.544 1.832 H3 C2K 39 C2K H4 H4 H 0 1 N N N N N N -11.842 5.474 -0.634 1.891 1.339 -1.703 H4 C2K 40 C2K H5 H5 H 0 1 N N N N N N -12.746 5.105 1.665 0.498 3.247 -2.394 H5 C2K 41 C2K H6 H6 H 0 1 N N N N N N -13.728 4.411 2.966 -2.425 5.529 -0.767 H6 C2K 42 C2K H7 H7 H 0 1 N N N N N N -14.016 3.229 4.288 -1.825 4.772 -2.263 H7 C2K 43 C2K H8 H8 H 0 1 N N N N N N -14.520 1.464 2.772 -1.224 2.746 -0.728 H8 C2K 44 C2K H9 H9 H 0 1 N N N N N N -13.702 2.286 1.401 -2.331 3.499 0.444 H9 C2K 45 C2K H10 H10 H 0 1 N N N N N N -15.588 4.054 1.440 -4.149 3.462 -1.217 H10 C2K 46 C2K H11 H11 H 0 1 N N N N N N -16.437 3.037 2.652 -3.047 2.771 -2.431 H11 C2K 47 C2K H12 H12 H 0 1 N N N N N N -17.250 2.203 0.532 -3.739 1.463 0.238 H12 C2K 48 C2K H13 H13 H 0 1 N N N N N N -15.956 1.043 0.986 -4.469 1.028 -1.326 H13 C2K 49 C2K H14 H14 H 0 1 N N N N N N -16.929 0.248 -0.852 -4.569 -0.957 -0.815 H14 C2K 50 C2K H15 H15 H 0 1 N N N N N N -15.584 -0.409 -4.880 -2.517 -4.102 1.207 H15 C2K 51 C2K H16 H16 H 0 1 N N N N N N -14.168 1.628 -4.685 -0.402 -2.870 1.021 H16 C2K 52 C2K H17 H17 H 0 1 N N N N N N -12.098 2.025 -3.046 1.059 -1.660 1.161 H17 C2K 53 C2K H18 H18 H 0 1 N N N N N N -12.038 5.018 -2.585 2.252 -0.174 -1.098 H18 C2K 54 C2K H19 H19 H 0 1 N N N N N N -11.466 6.186 -4.337 4.671 -0.696 -1.312 H19 C2K 55 C2K H25 H25 H 0 1 N N N N N N -10.845 7.467 -7.767 6.877 -1.448 -2.137 H25 C2K 56 C2K H26 H26 H 0 1 N N N N N N -12.122 7.561 -6.507 7.787 -2.643 -1.068 H26 C2K 57 C2K H27 H27 H 0 1 N N N N N N -12.884 5.098 -7.096 6.065 -4.430 -1.600 H27 C2K 58 C2K H28 H28 H 0 1 N N N N N N -11.607 5.004 -8.356 5.155 -3.234 -2.670 H28 C2K 59 # 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 C2K CAT CAS SING N N 1 C2K CAT CBJ SING N N 2 C2K CAS CBJ SING N N 3 C2K NAA CAH TRIP N N 4 C2K CAH CBJ SING N N 5 C2K CBJ NAW SING N N 6 C2K NAW C SING N N 7 C2K O C DOUB N N 8 C2K C CA SING N N 9 C2K CAJ CAL DOUB Y N 10 C2K CAJ CBD SING Y N 11 C2K CAL CBG SING Y N 12 C2K FAE CBI SING N N 13 C2K FAD CBI SING N N 14 C2K CBI CBD SING N N 15 C2K CBI FAF SING N N 16 C2K CA N SING N N 17 C2K CA CB SING N N 18 C2K CBD CAN DOUB Y N 19 C2K N CAZ SING N N 20 C2K CBG CAZ SING N N 21 C2K CBG CBF DOUB Y N 22 C2K CAZ OAB DOUB N N 23 C2K CB CG SING N N 24 C2K CAN CBF SING Y N 25 C2K CBF OAY SING N N 26 C2K CG CD1 DOUB Y N 27 C2K CG CD2 SING Y N 28 C2K OAY CAR SING N N 29 C2K CD1 CAK SING Y N 30 C2K CD2 CBB DOUB Y N 31 C2K CAR CAP SING N N 32 C2K CAK CBE DOUB Y N 33 C2K CBB CBE SING Y N 34 C2K CBB CL1 SING N N 35 C2K CAP CAO SING N N 36 C2K CBE OAX SING N N 37 C2K CAO CAQ SING N N 38 C2K OAX CAQ SING N N 39 C2K CD2 H1 SING N N 40 C2K CB H2 SING N N 41 C2K CB H3 SING N N 42 C2K CD1 H4 SING N N 43 C2K CAK H5 SING N N 44 C2K CAQ H6 SING N N 45 C2K CAQ H7 SING N N 46 C2K CAO H8 SING N N 47 C2K CAO H9 SING N N 48 C2K CAP H10 SING N N 49 C2K CAP H11 SING N N 50 C2K CAR H12 SING N N 51 C2K CAR H13 SING N N 52 C2K CAN H14 SING N N 53 C2K CAJ H15 SING N N 54 C2K CAL H16 SING N N 55 C2K N H17 SING N N 56 C2K CA H18 SING N N 57 C2K NAW H19 SING N N 58 C2K CAS H25 SING N N 59 C2K CAS H26 SING N N 60 C2K CAT H27 SING N N 61 C2K CAT H28 SING N N 62 # 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 C2K InChI InChI 1.06 "InChI=1S/C25H23ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)/t19-/m0/s1" C2K InChIKey InChI 1.06 XAPRSGPLBWSEHV-IBGZPJMESA-N C2K SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc2C(=O)N[C@@H](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N" C2K SMILES CACTVS 3.385 "FC(F)(F)c1ccc2C(=O)N[CH](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N" C2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)C#N)Cl" C2K SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CC(NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)C#N)Cl" # _pdbx_chem_comp_identifier.comp_id C2K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-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 C2K "Create component" 2017-11-08 EBI C2K "Initial release" 2018-04-11 RCSB C2K "Modify formula" 2025-02-18 PDBE #