data_A1BLY
# 
_chem_comp.id                                    A1BLY 
_chem_comp.name                                  "nonadecafluorodecanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H F19 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-17 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        514.083 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLY 
_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        9MIZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BLY C1  C1  C 0 1 N N N N N N 14.581 -14.936 7.500 -5.880 -0.331 0.008  C1  A1BLY 1  
A1BLY C10 C2  C 0 1 N N N N N N 8.258  -9.106  4.515 5.361  0.293  -0.012 C10 A1BLY 2  
A1BLY C2  C3  C 0 1 N N N N N N 14.637 -13.655 8.324 -4.630 0.509  -0.055 C2  A1BLY 3  
A1BLY C3  C4  C 0 1 N N N N N N 13.682 -12.625 7.728 -3.401 -0.398 0.020  C3  A1BLY 4  
A1BLY C4  C5  C 0 1 N N N N N N 14.093 -11.193 8.100 -2.132 0.455  -0.044 C4  A1BLY 5  
A1BLY C5  C6  C 0 1 N N N N N N 12.881 -10.262 8.281 -0.903 -0.452 0.031  C5  A1BLY 6  
A1BLY C6  C7  C 0 1 N N N N N N 12.050 -10.053 7.002 0.365  0.401  -0.034 C6  A1BLY 7  
A1BLY C7  C8  C 0 1 N N N N N N 10.947 -9.027  7.319 1.595  -0.506 0.042  C7  A1BLY 8  
A1BLY C8  C9  C 0 1 N N N N N N 10.098 -8.564  6.121 2.863  0.347  -0.023 C8  A1BLY 9  
A1BLY C9  C10 C 0 1 N N N N N N 9.418  -9.688  5.329 4.093  -0.560 0.053  C9  A1BLY 10 
A1BLY F1  F1  F 0 1 N N N N N N 14.221 -13.941 9.592 -4.610 1.224  -1.258 F1  A1BLY 11 
A1BLY F10 F2  F 0 1 N N N N N N 11.490 -11.231 6.592 0.386  1.116  -1.236 F10 A1BLY 12 
A1BLY F11 F3  F 0 1 N N N N N N 10.113 -9.542  8.270 1.574  -1.220 1.244  F11 A1BLY 13 
A1BLY F12 F4  F 0 1 N N N N N N 11.546 -7.919  7.846 1.580  -1.401 -1.033 F12 A1BLY 14 
A1BLY F13 F5  F 0 1 N N N N N N 9.090  -7.783  6.609 2.884  1.062  -1.225 F13 A1BLY 15 
A1BLY F14 F6  F 0 1 N N N N N N 10.875 -7.805  5.292 2.878  1.243  1.052  F14 A1BLY 16 
A1BLY F15 F7  F 0 1 N N N N N N 8.919  -10.619 6.194 4.078  -1.456 -1.022 F15 A1BLY 17 
A1BLY F16 F8  F 0 1 N N N N N N 10.311 -10.293 4.490 4.072  -1.274 1.255  F16 A1BLY 18 
A1BLY F17 F9  F 0 1 N N N N N N 7.959  -9.941  3.476 5.382  1.008  -1.214 F17 A1BLY 19 
A1BLY F18 F10 F 0 1 N N N N N N 7.159  -8.967  5.316 5.376  1.189  1.063  F18 A1BLY 20 
A1BLY F19 F11 F 0 1 N N N N N N 8.600  -7.880  4.023 6.485  -0.536 0.057  F19 A1BLY 21 
A1BLY F2  F12 F 0 1 N N N N N N 15.915 -13.170 8.325 -4.616 1.405  1.020  F2  A1BLY 22 
A1BLY F3  F13 F 0 1 N N N N N N 13.673 -12.748 6.366 -3.421 -1.113 1.223  F3  A1BLY 23 
A1BLY F4  F14 F 0 1 N N N N N N 12.435 -12.897 8.215 -3.415 -1.294 -1.055 F4  A1BLY 24 
A1BLY F5  F15 F 0 1 N N N N N N 14.922 -10.682 7.140 -2.112 1.170  -1.247 F5  A1BLY 25 
A1BLY F6  F16 F 0 1 N N N N N N 14.776 -11.236 9.283 -2.118 1.351  1.030  F6  A1BLY 26 
A1BLY F7  F17 F 0 1 N N N N N N 12.086 -10.764 9.272 -0.924 -1.167 1.234  F7  A1BLY 27 
A1BLY F8  F18 F 0 1 N N N N N N 13.333 -9.034  8.681 -0.918 -1.348 -1.044 F8  A1BLY 28 
A1BLY F9  F19 F 0 1 N N N N N N 12.865 -9.575  6.014 0.380  1.297  1.041  F9  A1BLY 29 
A1BLY O1  O1  O 0 1 N N N N N N 15.475 -15.175 6.645 -5.848 -1.488 -0.339 O1  A1BLY 30 
A1BLY O2  O2  O 0 1 N N N N N N 13.640 -15.752 7.680 -7.027 0.204  0.456  O2  A1BLY 31 
A1BLY H1  H1  H 0 1 N N N N N N 13.748 -16.494 7.096 -7.801 -0.375 0.478  H1  A1BLY 32 
# 
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 
A1BLY F17 C10 SING N N 1  
A1BLY F19 C10 SING N N 2  
A1BLY F16 C9  SING N N 3  
A1BLY C10 F18 SING N N 4  
A1BLY C10 C9  SING N N 5  
A1BLY F14 C8  SING N N 6  
A1BLY C9  C8  SING N N 7  
A1BLY C9  F15 SING N N 8  
A1BLY F9  C6  SING N N 9  
A1BLY C8  F13 SING N N 10 
A1BLY C8  C7  SING N N 11 
A1BLY F3  C3  SING N N 12 
A1BLY F10 C6  SING N N 13 
A1BLY O1  C1  DOUB N N 14 
A1BLY C6  C7  SING N N 15 
A1BLY C6  C5  SING N N 16 
A1BLY F5  C4  SING N N 17 
A1BLY C7  F12 SING N N 18 
A1BLY C7  F11 SING N N 19 
A1BLY C1  O2  SING N N 20 
A1BLY C1  C2  SING N N 21 
A1BLY C3  C4  SING N N 22 
A1BLY C3  F4  SING N N 23 
A1BLY C3  C2  SING N N 24 
A1BLY C4  C5  SING N N 25 
A1BLY C4  F6  SING N N 26 
A1BLY C5  F8  SING N N 27 
A1BLY C5  F7  SING N N 28 
A1BLY C2  F2  SING N N 29 
A1BLY C2  F1  SING N N 30 
A1BLY O2  H1  SING N N 31 
# 
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 
A1BLY SMILES           ACDLabs              14.52   "FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                             
A1BLY InChI            InChI                1.06    "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)" 
A1BLY InChIKey         InChI                1.06    PCIUEQPBYFRTEM-UHFFFAOYSA-N                                                                                          
A1BLY SMILES_CANONICAL CACTVS               3.385   "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                             
A1BLY SMILES           CACTVS               3.385   "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                             
A1BLY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"                                           
A1BLY SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"                                           
# 
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 
A1BLY "SYSTEMATIC NAME" ACDLabs              14.52   "nonadecafluorodecanoic acid"                                                  
A1BLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoic 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 
A1BLY "Create component" 2024-12-17 RCSB 
A1BLY "Initial release"  2025-06-11 RCSB 
# 
