data_C2K
# 
_chem_comp.id                                    C2K 
_chem_comp.name                                  "(3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 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                    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                        525.948 
_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                  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 
C2K CL1 CL1 CL 0 0 N N N 18.180 17.186 -27.604 -0.470 -4.990 2.017  CLAG C2K 1  
C2K CBB C1  C  0 1 Y N N 18.624 17.272 -25.968 -0.875 -3.746 0.876  CBB  C2K 2  
C2K CD2 C2  C  0 1 Y N N 18.090 16.312 -25.089 -1.529 -2.603 1.303  CD2  C2K 3  
C2K CG  C3  C  0 1 Y N N 18.423 16.353 -23.752 -1.848 -1.612 0.395  CG   C2K 4  
C2K CB  C4  C  0 1 N N N 17.928 15.358 -22.849 -2.566 -0.365 0.841  CB   C2K 5  
C2K CD1 C5  C  0 1 Y N N 19.316 17.317 -23.342 -1.510 -1.760 -0.939 CD1  C2K 6  
C2K CAK C6  C  0 1 Y N N 19.875 18.259 -24.205 -0.859 -2.898 -1.371 CAK  C2K 7  
C2K CBE C7  C  0 1 Y N N 19.512 18.268 -25.555 -0.538 -3.895 -0.462 CBE  C2K 8  
C2K OAX O1  O  0 1 N N N 20.016 19.129 -26.534 0.105  -5.015 -0.891 OAX  C2K 9  
C2K CAQ C8  C  0 1 N N N 21.416 19.638 -26.176 1.481  -4.847 -1.249 CAQ  C2K 10 
C2K CAO C9  C  0 1 N N N 22.380 18.445 -26.156 1.753  -3.364 -1.528 CAO  C2K 11 
C2K CAP C10 C  0 1 N N N 23.498 18.635 -25.071 3.201  -3.039 -1.151 CAP  C2K 12 
C2K CAR C11 C  0 1 N N N 24.265 17.269 -24.981 3.255  -1.763 -0.308 CAR  C2K 13 
C2K OAY O2  O  0 1 N N N 23.420 16.276 -24.338 2.483  -0.732 -0.923 OAY  C2K 14 
C2K CBF C12 C  0 1 Y N N 23.494 14.919 -24.560 2.597  0.530  -0.440 CBF  C2K 15 
C2K CAN C13 C  0 1 Y N N 24.417 14.306 -25.462 3.851  1.102  -0.291 CAN  C2K 16 
C2K CBD C14 C  0 1 Y N N 24.445 12.908 -25.639 3.970  2.376  0.226  CBD  C2K 17 
C2K CBI C15 C  0 1 N N N 25.350 12.309 -26.605 5.336  2.990  0.394  CBI  C2K 18 
C2K FAE F1  F  0 1 N N N 26.175 11.468 -26.045 5.684  3.681  -0.771 FAE  C2K 19 
C2K FAF F2  F  0 1 N N N 26.099 13.367 -27.467 5.318  3.878  1.475  FAF  C2K 20 
C2K FAD F3  F  0 1 N N N 24.572 11.576 -27.544 6.274  1.980  0.636  FAD  C2K 21 
C2K CAJ C16 C  0 1 Y N N 23.569 12.112 -24.891 2.844  3.094  0.590  CAJ  C2K 22 
C2K CAL C17 C  0 1 Y N N 22.707 12.731 -23.979 1.589  2.542  0.449  CAL  C2K 23 
C2K CBG C18 C  0 1 Y N N 22.611 14.130 -23.801 1.453  1.260  -0.085 CBG  C2K 24 
C2K CAZ C19 C  0 1 N N N 21.645 14.679 -22.849 0.109  0.686  -0.301 CAZ  C2K 25 
C2K OAB O3  O  0 1 N N N 21.909 15.478 -21.931 -0.017 -0.384 -0.865 OAB  C2K 26 
C2K N   N1  N  0 1 N N N 20.262 14.276 -22.945 -0.989 1.364  0.137  N    C2K 27 
C2K CA  C20 C  0 1 N N S 19.129 14.720 -22.049 -2.293 0.761  -0.162 CA   C2K 28 
C2K C   C21 C  0 1 N N N 18.757 13.609 -21.238 -3.366 1.813  -0.044 C    C2K 29 
C2K O   O4  O  0 1 N N N 18.661 12.516 -21.744 -3.152 2.829  0.582  O    C2K 30 
C2K NAW N2  N  0 1 N N N 18.601 13.796 -19.885 -4.562 1.624  -0.635 NAW  C2K 31 
C2K CBJ C22 C  0 1 N N N 18.299 12.675 -18.928 -5.641 2.594  -0.432 CBJ  C2K 32 
C2K CAH C23 C  0 1 N N N 16.817 12.429 -18.845 -6.412 2.458  0.882  CAH  C2K 33 
C2K NAA N3  N  0 1 N N N 15.416 12.228 -18.747 -6.531 1.037  1.235  NAA  C2K 34 
C2K CAS C24 C  0 1 N N N 19.218 12.499 -17.685 -6.421 3.052  -1.666 CAS  C2K 35 
C2K CAT C25 C  0 1 N N N 19.297 11.519 -18.846 -5.436 4.005  -0.988 CAT  C2K 36 
C2K H1  H1  H  0 1 N N N 17.423 15.548 -25.460 -1.790 -2.486 2.345  H1   C2K 37 
C2K H2  H2  H  0 1 N N N 17.224 15.823 -22.143 -3.638 -0.559 0.888  H2   C2K 38 
C2K H3  H3  H  0 1 N N N 17.410 14.572 -23.419 -2.206 -0.070 1.827  H3   C2K 39 
C2K H4  H4  H  0 1 N N N 19.598 17.345 -22.300 -1.757 -0.981 -1.646 H4   C2K 40 
C2K H5  H5  H  0 1 N N N 20.587 18.980 -23.831 -0.598 -3.010 -2.412 H5   C2K 41 
C2K H6  H6  H  0 1 N N N 21.748 20.370 -26.927 2.115  -5.186 -0.430 H6   C2K 42 
C2K H7  H7  H  0 1 N N N 21.395 20.114 -25.185 1.697  -5.431 -2.144 H7   C2K 43 
C2K H8  H8  H  0 1 N N N 21.813 17.530 -25.930 1.597  -3.157 -2.587 H8   C2K 44 
C2K H9  H9  H  0 1 N N N 22.852 18.349 -27.145 1.075  -2.751 -0.933 H9   C2K 45 
C2K H10 H10 H  0 1 N N N 24.186 19.439 -25.371 3.619  -3.868 -0.579 H10  C2K 46 
C2K H11 H11 H  0 1 N N N 23.047 18.883 -24.099 3.787  -2.897 -2.059 H11  C2K 47 
C2K H12 H12 H  0 1 N N N 24.525 16.928 -25.994 2.856  -1.969 0.685  H12  C2K 48 
C2K H13 H13 H  0 1 N N N 25.184 17.404 -24.392 4.290  -1.434 -0.218 H13  C2K 49 
C2K H14 H14 H  0 1 N N N 25.106 14.925 -26.018 4.733  0.551  -0.579 H14  C2K 50 
C2K H15 H15 H  0 1 N N N 23.559 11.039 -25.016 2.950  4.093  0.986  H15  C2K 51 
C2K H16 H16 H  0 1 N N N 22.075 12.100 -23.372 0.715  3.098  0.752  H16  C2K 52 
C2K H17 H17 H  0 1 N N N 20.030 13.638 -23.679 -0.912 2.201  0.621  H17  C2K 53 
C2K H18 H18 H  0 1 N N N 19.522 15.511 -21.393 -2.289 0.355  -1.174 H18  C2K 54 
C2K H19 H19 H  0 1 N N N 18.693 14.722 -19.519 -4.709 0.845  -1.194 H19  C2K 55 
C2K H20 H20 H  0 1 N N N 16.758 12.364 -19.942 -5.879 2.986  1.673  H20  C2K 56 
C2K H21 H21 H  0 1 N N N 16.998 11.427 -18.428 -7.407 2.888  0.766  H21  C2K 57 
C2K H22 H22 H  0 1 N N N 15.165 11.388 -19.227 -5.623 0.602  1.294  H22  C2K 58 
C2K H23 H23 H  0 1 N N N 15.157 12.152 -17.784 -7.045 0.920  2.096  H23  C2K 59 
C2K H25 H25 H  0 1 N N N 20.041 13.206 -17.504 -6.133 2.630  -2.629 H25  C2K 60 
C2K H26 H26 H  0 1 N N N 18.789 12.181 -16.723 -7.485 3.255  -1.542 H26  C2K 61 
C2K H27 H27 H  0 1 N N N 18.931 10.490 -18.718 -5.851 4.836  -0.417 H27  C2K 62 
C2K H28 H28 H  0 1 N N N 20.183 11.515 -19.498 -4.498 4.211  -1.505 H28  C2K 63 
# 
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 CL1 CBB SING N N 1  
C2K FAD CBI SING N N 2  
C2K FAF CBI SING N N 3  
C2K CBI FAE SING N N 4  
C2K CBI CBD SING N N 5  
C2K OAX CAQ SING N N 6  
C2K OAX CBE SING N N 7  
C2K CAQ CAO SING N N 8  
C2K CAO CAP SING N N 9  
C2K CBB CBE DOUB Y N 10 
C2K CBB CD2 SING Y N 11 
C2K CBD CAN DOUB Y N 12 
C2K CBD CAJ SING Y N 13 
C2K CBE CAK SING Y N 14 
C2K CAN CBF SING Y N 15 
C2K CD2 CG  DOUB Y N 16 
C2K CAP CAR SING N N 17 
C2K CAR OAY SING N N 18 
C2K CAJ CAL DOUB Y N 19 
C2K CBF OAY SING N N 20 
C2K CBF CBG DOUB Y N 21 
C2K CAK CD1 DOUB Y N 22 
C2K CAL CBG SING Y N 23 
C2K CBG CAZ SING N N 24 
C2K CG  CD1 SING Y N 25 
C2K CG  CB  SING N N 26 
C2K N   CAZ SING N N 27 
C2K N   CA  SING N N 28 
C2K CB  CA  SING N N 29 
C2K CAZ OAB DOUB N N 30 
C2K CA  C   SING N N 31 
C2K O   C   DOUB N N 32 
C2K C   NAW SING N N 33 
C2K NAW CBJ SING N N 34 
C2K CBJ CAT SING N N 35 
C2K CBJ CAH SING N N 36 
C2K CBJ CAS SING N N 37 
C2K CAT CAS SING N N 38 
C2K CAH NAA 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 CAH H20 SING N N 59 
C2K CAH H21 SING N N 60 
C2K NAA H22 SING N N 61 
C2K NAA H23 SING N N 62 
C2K CAS H25 SING N N 63 
C2K CAS H26 SING N N 64 
C2K CAT H27 SING N N 65 
C2K CAT H28 SING N N 66 
# 
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                1.03  "InChI=1S/C25H27ClF3N3O4/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,1-2,7-10,12,14,30H2,(H,31,33)(H,32,34)/t19-/m0/s1" 
C2K InChIKey         InChI                1.03  BNWIQPLOOOQIPB-IBGZPJMESA-N                                                                                                                                                                                
C2K SMILES_CANONICAL CACTVS               3.385 "NCC1(CC1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3"                                                                                                                                     
C2K SMILES           CACTVS               3.385 "NCC1(CC1)NC(=O)[CH]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3"                                                                                                                                       
C2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl"                                                                                                                                      
C2K SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CC(NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl"                                                                                                                                          
# 
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 
C2K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-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 
# 
