data_TE9
# 
_chem_comp.id                                    TE9 
_chem_comp.name                                  delafloxacin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 Cl F3 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-05 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        440.760 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TE9 
_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        8C41 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
TE9 C8  C1  C  0 1 Y N N N N N -34.161 69.489 -25.031 0.007  -3.125 0.231  C8  TE9 1  
TE9 C3  C2  C  0 1 N N N N N N -35.768 65.659 -24.319 2.661  0.114  -0.238 C3  TE9 2  
TE9 C4  C3  C  0 1 N N N N N N -36.640 66.694 -24.711 3.215  -1.147 -0.314 C4  TE9 3  
TE9 C5  C4  C  0 1 N N N N N N -38.104 66.339 -24.861 4.656  -1.316 -0.548 C5  TE9 4  
TE9 C6  C5  C  0 1 N N N N N N -36.141 68.013 -24.983 2.340  -2.321 -0.159 C6  TE9 5  
TE9 C1  C6  C  0 1 Y N N N N N -32.310 64.177 -21.756 -0.064 3.434  -1.045 C1  TE9 6  
TE9 C2  C7  C  0 1 Y N N N N N -33.575 64.792 -23.652 0.867  1.615  0.037  C2  TE9 7  
TE9 C14 C8  C  0 1 Y N N N N N -32.472 67.419 -24.295 -0.891 -0.485 0.349  C14 TE9 8  
TE9 C15 C9  C  0 1 Y N N N N N -33.843 67.169 -24.418 0.459  -0.737 0.131  C15 TE9 9  
TE9 C16 C10 C  0 1 Y N N N N N -33.553 63.476 -24.093 0.877  2.294  1.249  C16 TE9 10 
TE9 N1  N1  N  0 1 N N N N N N -31.713 64.522 -20.623 -0.541 4.005  -2.222 N1  TE9 11 
TE9 N2  N2  N  0 1 Y N N N N N -33.031 65.089 -22.446 0.403  2.196  -1.060 N2  TE9 12 
TE9 N3  N3  N  0 1 N N N N N N -34.358 65.879 -24.218 1.350  0.306  -0.026 N3  TE9 13 
TE9 O1  O1  O  0 1 N N N N N N -38.863 67.216 -25.465 5.370  -0.340 -0.676 O1  TE9 14 
TE9 O2  O2  O  0 1 N N N N N N -38.473 65.172 -24.425 5.187  -2.553 -0.620 O2  TE9 15 
TE9 O3  O3  O  0 1 N N N N N N -36.898 68.960 -25.365 2.783  -3.455 -0.219 O3  TE9 16 
TE9 C7  C11 C  0 1 Y N N N N N -34.699 68.214 -24.794 0.908  -2.069 0.072  C7  TE9 17 
TE9 C9  C12 C  0 1 Y N N N N N -32.828 69.716 -24.869 -1.317 -2.862 0.444  C9  TE9 18 
TE9 F1  F1  F  0 1 N N N N N N -32.311 70.945 -25.135 -2.188 -3.883 0.598  F1  TE9 19 
TE9 C10 C13 C  0 1 Y N N N N N -31.972 68.675 -24.507 -1.773 -1.543 0.505  C10 TE9 20 
TE9 N4  N4  N  0 1 N N N N N N -30.583 68.897 -24.301 -3.126 -1.289 0.724  N4  TE9 21 
TE9 C11 C14 C  0 1 N N N N N N -29.807 70.122 -24.027 -3.651 -0.333 -0.268 C11 TE9 22 
TE9 C12 C15 C  0 1 N N N N N N -28.659 69.174 -23.546 -4.916 -1.199 -0.351 C12 TE9 23 
TE9 O4  O4  O  0 1 N N N N N N -28.429 68.987 -22.166 -5.432 -1.356 -1.674 O4  TE9 24 
TE9 C13 C16 C  0 1 N N N N N N -29.437 67.976 -24.143 -3.967 -2.322 0.091  C13 TE9 25 
TE9 CL1 CL1 CL 0 0 N N N N N N -31.340 66.158 -23.954 -1.470 1.150  0.427  CL1 TE9 26 
TE9 F2  F2  F  0 1 N N N N N N -34.166 63.140 -25.241 1.352  1.696  2.363  F2  TE9 27 
TE9 C17 C17 C  0 1 Y N N N N N -32.858 62.496 -23.401 0.400  3.597  1.301  C17 TE9 28 
TE9 C18 C18 C  0 1 Y N N N N N -32.225 62.846 -22.224 -0.078 4.174  0.135  C18 TE9 29 
TE9 F3  F3  F  0 1 N N N N N N -31.539 61.945 -21.488 -0.550 5.439  0.142  F3  TE9 30 
TE9 H4  H1  H  0 1 N N N N N N -34.808 70.295 -25.344 0.355  -4.146 0.181  H4  TE9 31 
TE9 H3  H2  H  0 1 N N N N N N -36.171 64.683 -24.091 3.304  0.975  -0.353 H3  TE9 32 
TE9 H2  H3  H  0 1 N N N N N N -31.898 65.485 -20.428 -0.464 3.524  -3.061 H2  TE9 33 
TE9 H1  H4  H  0 1 N N N N N N -32.064 63.957 -19.876 -0.952 4.883  -2.203 H1  TE9 34 
TE9 H12 H5  H  0 1 N N N N N N -39.395 65.041 -24.611 6.139  -2.614 -0.775 H12 TE9 35 
TE9 H6  H6  H  0 1 N N N N N N -29.567 70.725 -24.915 -3.832 0.662  0.141  H6  TE9 36 
TE9 H5  H7  H  0 1 N N N N N N -30.229 70.771 -23.245 -3.079 -0.310 -1.195 H5  TE9 37 
TE9 H7  H8  H  0 1 N N N N N N -27.736 69.364 -24.114 -5.681 -0.943 0.382  H7  TE9 38 
TE9 H8  H9  H  0 1 N N N N N N -27.951 69.732 -21.820 -6.228 -1.902 -1.723 H8  TE9 39 
TE9 H9  H10 H  0 1 N N N N N N -29.608 67.144 -23.444 -3.479 -2.830 -0.740 H9  TE9 40 
TE9 H10 H11 H  0 1 N N N N N N -29.027 67.585 -25.086 -4.415 -3.014 0.804  H10 TE9 41 
TE9 H11 H12 H  0 1 N N N N N N -32.813 61.483 -23.773 0.397  4.147  2.230  H11 TE9 42 
# 
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 
TE9 O1  C5  DOUB N N 1  
TE9 O3  C6  DOUB N N 2  
TE9 F2  C16 SING N N 3  
TE9 F1  C9  SING N N 4  
TE9 C8  C9  DOUB Y N 5  
TE9 C8  C7  SING Y N 6  
TE9 C6  C7  SING N N 7  
TE9 C6  C4  SING N N 8  
TE9 C9  C10 SING Y N 9  
TE9 C5  C4  SING N N 10 
TE9 C5  O2  SING N N 11 
TE9 C7  C15 DOUB Y N 12 
TE9 C4  C3  DOUB N N 13 
TE9 C10 N4  SING N N 14 
TE9 C10 C14 DOUB Y N 15 
TE9 C15 C14 SING Y N 16 
TE9 C15 N3  SING N N 17 
TE9 C3  N3  SING N N 18 
TE9 N4  C13 SING N N 19 
TE9 N4  C11 SING N N 20 
TE9 C14 CL1 SING N N 21 
TE9 N3  C2  SING N N 22 
TE9 C13 C12 SING N N 23 
TE9 C16 C2  DOUB Y N 24 
TE9 C16 C17 SING Y N 25 
TE9 C11 C12 SING N N 26 
TE9 C2  N2  SING Y N 27 
TE9 C12 O4  SING N N 28 
TE9 C17 C18 DOUB Y N 29 
TE9 N2  C1  DOUB Y N 30 
TE9 C18 C1  SING Y N 31 
TE9 C18 F3  SING N N 32 
TE9 C1  N1  SING N N 33 
TE9 C8  H4  SING N N 34 
TE9 C3  H3  SING N N 35 
TE9 N1  H2  SING N N 36 
TE9 N1  H1  SING N N 37 
TE9 O2  H12 SING N N 38 
TE9 C11 H6  SING N N 39 
TE9 C11 H5  SING N N 40 
TE9 C12 H7  SING N N 41 
TE9 O4  H8  SING N N 42 
TE9 C13 H9  SING N N 43 
TE9 C13 H10 SING N N 44 
TE9 C17 H11 SING N N 45 
# 
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 
TE9 InChI            InChI                1.06  "InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)" 
TE9 InChIKey         InChI                1.06  DYDCPNMLZGFQTM-UHFFFAOYSA-N                                                                                                                                    
TE9 SMILES_CANONICAL CACTVS               3.385 "Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F"                                                                                                 
TE9 SMILES           CACTVS               3.385 "Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F"                                                                                                 
TE9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(c(c(c1F)N3CC(C3)O)Cl)N(C=C(C2=O)C(=O)O)c4c(cc(c(n4)N)F)F"                                                                                               
TE9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(c(c(c1F)N3CC(C3)O)Cl)N(C=C(C2=O)C(=O)O)c4c(cc(c(n4)N)F)F"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           TE9 
_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        "1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TE9 "Create component" 2023-01-05 PDBE 
TE9 "Modify synonyms"  2023-02-06 PDBE 
TE9 "Initial release"  2024-01-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      TE9 
_pdbx_chem_comp_synonyms.name         "1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
