data_TWI
# 
_chem_comp.id                                    TWI 
_chem_comp.name                                  "(2~{S})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 Cl F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-13 
_chem_comp.pdbx_modified_date                    2023-05-15 
_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                        450.841 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TWI 
_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        8C78 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
TWI C20 C1  C  0 1 N N N -21.665 10.855 20.321 -3.465 -2.188 -0.338 C20 TWI 1  
TWI C18 C2  C  0 1 Y N N -24.805 11.373 17.484 0.476  -0.889 0.161  C18 TWI 2  
TWI C16 C3  C  0 1 Y N N -26.790 10.204 12.163 5.116  0.993  -0.850 C16 TWI 3  
TWI C15 C4  C  0 1 Y N N -24.735 9.417  12.563 3.220  0.901  -2.167 C15 TWI 4  
TWI C14 C5  C  0 1 Y N N -24.839 9.644  13.921 2.637  -0.033 -1.338 C14 TWI 5  
TWI C6  C6  C  0 1 N N N -23.268 12.358 19.191 -1.910 -0.351 -0.338 C6  TWI 6  
TWI C4  C7  C  0 1 N N N -23.123 16.037 16.829 0.063  3.136  0.836  C4  TWI 7  
TWI C2  C8  C  0 1 N N S -22.970 14.817 19.121 -2.232 1.929  0.495  C2  TWI 8  
TWI C1  C9  C  0 1 N N N -22.788 13.948 21.511 -4.561 0.996  0.193  C1  TWI 9  
TWI C9  C10 C  0 1 N N N -21.599 8.492  19.799 -2.832 -4.481 0.130  C9  TWI 10 
TWI C11 C11 C  0 1 Y N N -24.694 9.029  16.991 1.111  -3.163 0.630  C11 TWI 11 
TWI C12 C12 C  0 1 Y N N -25.249 10.278 16.755 1.449  -1.819 0.481  C12 TWI 12 
TWI O1  O1  O  0 1 N N N -20.736 10.669 21.081 -4.609 -2.590 -0.478 O1  TWI 13 
TWI C19 C13 C  0 1 N N N -22.271 12.129 20.091 -3.194 -0.819 -0.496 C19 TWI 14 
TWI O   O2  O  0 1 N N N -21.778 13.120 20.899 -4.197 0.056  -0.815 O   TWI 15 
TWI N   N1  N  0 1 N N N -23.681 13.582 18.794 -1.651 1.001  -0.487 N   TWI 16 
TWI C3  C14 C  0 1 N N N -23.520 15.954 18.266 -1.426 3.229  0.498  C3  TWI 17 
TWI C5  C15 C  0 1 N N N -22.596 17.031 17.802 -0.915 3.740  1.846  C5  TWI 18 
TWI C   C16 C  0 1 N N N -22.980 15.165 20.637 -3.676 2.233  0.138  C   TWI 19 
TWI F1  F1  F  0 1 N N N -24.105 15.828 21.027 -3.721 2.762  -1.157 F1  TWI 20 
TWI F   F2  F  0 1 N N N -21.987 16.060 20.901 -4.173 3.186  1.033  F   TWI 21 
TWI N1  N2  N  0 1 N N N -22.182 9.810  19.585 -2.493 -3.065 -0.029 N1  TWI 22 
TWI C8  C17 C  0 1 Y N N -23.229 9.965  18.656 -1.182 -2.662 0.142  C8  TWI 23 
TWI C10 C18 C  0 1 Y N N -23.694 8.874  17.932 -0.191 -3.582 0.463  C10 TWI 24 
TWI C7  C19 C  0 1 Y N N -23.795 11.234 18.435 -0.845 -1.303 -0.009 C7  TWI 25 
TWI N2  N3  N  0 1 N N N -26.222 10.442 15.746 2.776  -1.411 0.653  N2  TWI 26 
TWI C13 C20 C  0 1 Y N N -26.019 10.200 14.398 3.331  -0.467 -0.208 C13 TWI 27 
TWI C17 C21 C  0 1 Y N N -27.027 10.504 13.479 4.600  0.059  0.030  C17 TWI 28 
TWI CL  CL1 CL 0 0 N N N -28.475 11.284 13.985 5.520  -0.451 1.411  CL  TWI 29 
TWI F2  F3  F  0 1 N N N -27.759 10.420 11.270 6.344  1.511  -0.631 F2  TWI 30 
TWI N3  N4  N  0 1 Y N N -25.701 9.687  11.674 4.423  1.381  -1.906 N3  TWI 31 
TWI H1  H1  H  0 1 N N N -25.247 12.343 17.312 0.738  0.153  0.045  H1  TWI 32 
TWI H2  H2  H  0 1 N N N -23.813 8.993  12.192 2.689  1.241  -3.043 H2  TWI 33 
TWI H3  H3  H  0 1 N N N -24.029 9.397  14.591 1.655  -0.424 -1.560 H3  TWI 34 
TWI H4  H4  H  0 1 N N N -23.859 16.346 16.072 0.468  2.148  1.057  H4  TWI 35 
TWI H5  H5  H  0 1 N N N -22.452 15.279 16.400 0.740  3.818  0.322  H5  TWI 36 
TWI H6  H6  H  0 1 N N N -21.916 14.682 18.836 -2.193 1.477  1.486  H6  TWI 37 
TWI H7  H7  H  0 1 N N N -22.461 14.256 22.515 -5.600 1.292  0.047  H7  TWI 38 
TWI H8  H8  H  0 1 N N N -23.733 13.390 21.588 -4.458 0.527  1.172  H8  TWI 39 
TWI H9  H9  H  0 1 N N N -20.801 8.561  20.553 -3.900 -4.621 -0.039 H9  TWI 40 
TWI H10 H10 H  0 1 N N N -22.378 7.800  20.152 -2.270 -5.073 -0.593 H10 TWI 41 
TWI H11 H11 H  0 1 N N N -21.178 8.119  18.853 -2.579 -4.805 1.139  H11 TWI 42 
TWI H12 H12 H  0 1 N N N -25.046 8.172  16.436 1.877  -3.883 0.879  H12 TWI 43 
TWI H13 H13 H  0 1 N N N -24.604 13.692 19.162 -1.103 1.327  -1.217 H13 TWI 44 
TWI H14 H14 H  0 1 N N N -24.548 16.268 18.502 -1.729 3.972  -0.241 H14 TWI 45 
TWI H15 H15 H  0 1 N N N -21.535 17.008 18.092 -1.153 3.150  2.731  H15 TWI 46 
TWI H16 H16 H  0 1 N N N -22.943 18.074 17.764 -0.881 4.819  1.995  H16 TWI 47 
TWI H17 H17 H  0 1 N N N -23.270 7.896  18.106 -0.441 -4.626 0.582  H17 TWI 48 
TWI H18 H18 H  0 1 N N N -27.129 10.758 16.026 3.309  -1.784 1.372  H18 TWI 49 
# 
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 
TWI F2  C16 SING N N 1  
TWI N3  C16 DOUB Y N 2  
TWI N3  C15 SING Y N 3  
TWI C16 C17 SING Y N 4  
TWI C15 C14 DOUB Y N 5  
TWI C17 CL  SING N N 6  
TWI C17 C13 DOUB Y N 7  
TWI C14 C13 SING Y N 8  
TWI C13 N2  SING N N 9  
TWI N2  C12 SING N N 10 
TWI C12 C11 DOUB Y N 11 
TWI C12 C18 SING Y N 12 
TWI C4  C5  SING N N 13 
TWI C4  C3  SING N N 14 
TWI C11 C10 SING Y N 15 
TWI C18 C7  DOUB Y N 16 
TWI C5  C3  SING N N 17 
TWI C10 C8  DOUB Y N 18 
TWI C3  C2  SING N N 19 
TWI C7  C8  SING Y N 20 
TWI C7  C6  SING N N 21 
TWI C8  N1  SING N N 22 
TWI N   C2  SING N N 23 
TWI N   C6  SING N N 24 
TWI C2  C   SING N N 25 
TWI C6  C19 DOUB N N 26 
TWI N1  C9  SING N N 27 
TWI N1  C20 SING N N 28 
TWI C19 C20 SING N N 29 
TWI C19 O   SING N N 30 
TWI C20 O1  DOUB N N 31 
TWI C   F   SING N N 32 
TWI C   F1  SING N N 33 
TWI C   C1  SING N N 34 
TWI O   C1  SING N N 35 
TWI C18 H1  SING N N 36 
TWI C15 H2  SING N N 37 
TWI C14 H3  SING N N 38 
TWI C4  H4  SING N N 39 
TWI C4  H5  SING N N 40 
TWI C2  H6  SING N N 41 
TWI C1  H7  SING N N 42 
TWI C1  H8  SING N N 43 
TWI C9  H9  SING N N 44 
TWI C9  H10 SING N N 45 
TWI C9  H11 SING N N 46 
TWI C11 H12 SING N N 47 
TWI N   H13 SING N N 48 
TWI C3  H14 SING N N 49 
TWI C5  H15 SING N N 50 
TWI C5  H16 SING N N 51 
TWI C10 H17 SING N N 52 
TWI N2  H18 SING N N 53 
# 
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 
TWI InChI            InChI                1.06  "InChI=1S/C21H18ClF3N4O2/c1-29-14-5-4-11(27-13-6-7-26-19(23)15(13)22)8-12(14)16-17(20(29)30)31-9-21(24,25)18(28-16)10-2-3-10/h4-8,10,18,28H,2-3,9H2,1H3,(H,26,27)/t18-/m0/s1" 
TWI InChIKey         InChI                1.06  MCRHRRIGPAVFNY-SFHVURJKSA-N                                                                                                                                                   
TWI SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)C2=C(N[C@@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(F)c5Cl)ccc14"                                                                                                             
TWI SMILES           CACTVS               3.385 "CN1C(=O)C2=C(N[CH](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(F)c5Cl)ccc14"                                                                                                               
TWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2C3=C(C1=O)OCC([C@@H](N3)C4CC4)(F)F)Nc5ccnc(c5Cl)F"                                                                                                               
TWI SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2C3=C(C1=O)OCC(C(N3)C4CC4)(F)F)Nc5ccnc(c5Cl)F"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           TWI 
_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        "(2~{S})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TWI "Create component" 2023-01-13 PDBE 
TWI "Initial release"  2023-04-26 RCSB 
TWI "Modify formula"   2023-05-15 PDBE 
# 
