data_4EI
# 
_chem_comp.id                                    4EI 
_chem_comp.name                                  "perfluoroheptanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H F13 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-27 
_chem_comp.pdbx_modified_date                    2022-07-15 
_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                        364.061 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4EI 
_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        7FD7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
4EI C5  C1  C 0 1 N N N 8.101 -19.948 -4.872 1.002  -0.356 0.039  C5  4EI 1  
4EI C6  C2  C 0 1 N N N 8.044 -20.918 -6.072 2.232  0.549  -0.045 C6  4EI 2  
4EI C7  C3  C 0 1 N N N 7.358 -22.249 -5.855 3.500  -0.303 0.050  C7  4EI 3  
4EI C1  C4  C 0 1 N N N 5.992 -16.634 -1.549 -3.976 -0.449 0.016  C1  4EI 4  
4EI C2  C5  C 0 1 N N N 5.923 -17.940 -2.307 -2.763 0.442  -0.067 C2  4EI 5  
4EI C3  C6  C 0 1 N N N 6.993 -18.213 -3.288 -1.496 -0.409 0.028  C3  4EI 6  
4EI F73 F1  F 0 1 N N N 7.889 -22.870 -4.874 3.509  -0.990 1.268  F73 4EI 7  
4EI F71 F2  F 0 1 N N N 6.085 -22.021 -5.704 3.524  -1.221 -1.005 F71 4EI 8  
4EI F72 F3  F 0 1 N N N 7.464 -23.166 -6.791 4.625  0.525  -0.027 F72 4EI 9  
4EI F61 F4  F 0 1 N N N 9.320 -21.125 -6.454 2.223  1.237  -1.263 F61 4EI 10 
4EI F62 F5  F 0 1 N N N 7.464 -20.382 -7.104 2.208  1.468  1.010  F62 4EI 11 
4EI F51 F6  F 0 1 N N N 8.785 -18.836 -5.239 1.026  -1.275 -1.015 F51 4EI 12 
4EI F52 F7  F 0 1 N N N 8.946 -20.427 -4.024 1.011  -1.044 1.257  F52 4EI 13 
4EI C4  C7  C 0 1 N N N 6.877 -19.437 -4.229 -0.266 0.496  -0.056 C4  4EI 14 
4EI F41 F8  F 0 1 N N N 5.914 -19.251 -5.132 -0.290 1.415  0.999  F41 4EI 15 
4EI F42 F9  F 0 1 N N N 6.431 -20.512 -3.486 -0.275 1.184  -1.274 F42 4EI 16 
4EI F31 F10 F 0 1 N N N 8.148 -18.382 -2.563 -1.487 -1.097 1.247  F31 4EI 17 
4EI F32 F11 F 0 1 N N N 7.101 -17.124 -4.032 -1.472 -1.328 -1.026 F32 4EI 18 
4EI F21 F12 F 0 1 N N N 4.757 -18.047 -2.967 -2.773 1.130  -1.285 F21 4EI 19 
4EI F22 F13 F 0 1 N N N 5.856 -19.022 -1.436 -2.788 1.361  0.988  F22 4EI 20 
4EI O1  O1  O 0 1 N N N 7.034 -15.987 -1.504 -3.895 -1.610 -0.310 O1  4EI 21 
4EI O2  O2  O 0 1 N N N 4.910 -16.425 -0.919 -5.144 0.046  0.452  O2  4EI 22 
4EI H1  H1  H 0 1 N N N 5.006 -15.656 -0.370 -5.894 -0.564 0.488  H1  4EI 23 
# 
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 
4EI F62 C6  SING N N 1  
4EI F72 C7  SING N N 2  
4EI F61 C6  SING N N 3  
4EI C6  C7  SING N N 4  
4EI C6  C5  SING N N 5  
4EI C7  F71 SING N N 6  
4EI C7  F73 SING N N 7  
4EI F51 C5  SING N N 8  
4EI F41 C4  SING N N 9  
4EI C5  C4  SING N N 10 
4EI C5  F52 SING N N 11 
4EI C4  F42 SING N N 12 
4EI C4  C3  SING N N 13 
4EI F32 C3  SING N N 14 
4EI C3  F31 SING N N 15 
4EI C3  C2  SING N N 16 
4EI F21 C2  SING N N 17 
4EI C2  C1  SING N N 18 
4EI C2  F22 SING N N 19 
4EI C1  O1  DOUB N N 20 
4EI C1  O2  SING N N 21 
4EI O2  H1  SING N N 22 
# 
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 
4EI InChI            InChI                1.03  "InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)" 
4EI InChIKey         InChI                1.03  ZWBAMYVPMDSJGQ-UHFFFAOYSA-N                                                              
4EI 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)F"                                      
4EI SMILES           CACTVS               3.385 "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                      
4EI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"                                    
4EI SMILES           "OpenEye OEToolkits" 2.0.7 "C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"                                    
# 
_pdbx_chem_comp_identifier.comp_id           4EI 
_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        "2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoic 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 
4EI "Create component" 2021-07-27 PDBJ 
4EI "Initial release"  2022-07-20 RCSB 
# 
