data_0XN
# 
_chem_comp.id                                    0XN 
_chem_comp.name                                  "1,1-bis(4-fluorophenyl)methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 F2 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-29 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        219.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0XN 
_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        4GM8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
0XN NAV NAV N 0 1 N N N Y Y N 11.668 -10.950 37.342 0.001  2.691  -0.508 NAV 0XN 1  
0XN CBF CBF C 0 1 N N N N N N 11.185 -10.205 38.528 -0.001 1.590  0.465  CBF 0XN 2  
0XN CBG CBG C 0 1 Y N N N N N 10.601 -11.282 39.418 -1.233 0.746  0.265  CBG 0XN 3  
0XN CBH CBH C 0 1 Y N N N N N 12.253 -9.318  39.185 1.228  0.741  0.266  CBH 0XN 4  
0XN CBI CBI C 0 1 Y N N N N N 12.197 -7.928  38.942 1.675  0.462  -1.013 CBI 0XN 5  
0XN CBJ CBJ C 0 1 Y N N N N N 13.138 -7.053  39.504 2.802  -0.316 -1.197 CBJ 0XN 6  
0XN CBK CBK C 0 1 Y N N N N N 14.145 -7.578  40.311 3.484  -0.816 -0.100 CBK 0XN 7  
0XN CBL CBL C 0 1 Y N N N N N 14.217 -8.966  40.558 3.035  -0.536 1.179  CBL 0XN 8  
0XN CBM CBM C 0 1 Y N N N N N 13.265 -9.844  39.991 1.911  0.247  1.361  CBM 0XN 9  
0XN CBN CBN C 0 1 Y N N N N N 9.451  -11.128 40.184 -1.918 0.253  1.360  CBN 0XN 10 
0XN CBO CBO C 0 1 Y N N N N N 8.995  -12.230 40.936 -3.048 -0.521 1.178  CBO 0XN 11 
0XN CBP CBP C 0 1 Y N N N N N 9.681  -13.457 40.890 -3.494 -0.804 -0.102 CBP 0XN 12 
0XN CBQ CBQ C 0 1 Y N N N N N 10.802 -13.594 40.105 -2.807 -0.310 -1.198 CBQ 0XN 13 
0XN CBR CBR C 0 1 Y N N N N N 11.258 -12.507 39.360 -1.680 0.468  -1.013 CBR 0XN 14 
0XN F01 F01 F 0 1 N N N N N N 15.038 -6.743  40.840 4.586  -1.577 -0.279 F01 0XN 15 
0XN F02 F02 F 0 1 N N N N N N 9.294  -14.520 41.589 -4.598 -1.561 -0.281 F02 0XN 16 
0XN H12 H12 H 0 1 N N N Y Y N 10.923 -11.503 36.969 0.784  3.309  -0.353 H12 0XN 17 
0XN H27 H27 H 0 1 N N N N N N 10.361 -9.550  38.209 -0.000 1.998  1.475  H27 0XN 18 
0XN H28 H28 H 0 1 N N N N N N 11.415 -7.531  38.312 1.143  0.853  -1.868 H28 0XN 19 
0XN H29 H29 H 0 1 N N N N N N 13.083 -5.991  39.315 3.151  -0.534 -2.195 H29 0XN 20 
0XN H30 H30 H 0 1 N N N N N N 15.004 -9.360  41.184 3.566  -0.926 2.035  H30 0XN 21 
0XN H31 H31 H 0 1 N N N N N N 13.320 -10.906 40.178 1.563  0.469  2.359  H31 0XN 22 
0XN H32 H32 H 0 1 N N N N N N 8.920  -10.188 40.203 -1.570 0.474  2.358  H32 0XN 23 
0XN H33 H33 H 0 1 N N N N N N 8.113  -12.131 41.551 -3.583 -0.906 2.034  H33 0XN 24 
0XN H34 H34 H 0 1 N N N N N N 11.326 -14.538 40.066 -3.154 -0.530 -2.197 H34 0XN 25 
0XN H35 H35 H 0 1 N N N N N N 12.130 -12.617 38.732 -1.146 0.857  -1.868 H35 0XN 26 
0XN H2  H2  H 0 1 N Y N Y Y N 11.983 -10.303 36.648 0.001  2.338  -1.453 H2  0XN 27 
# 
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 
0XN NAV CBF SING N N 1  
0XN CBF CBH SING N N 2  
0XN CBF CBG SING N N 3  
0XN CBI CBH DOUB Y N 4  
0XN CBI CBJ SING Y N 5  
0XN CBH CBM SING Y N 6  
0XN CBR CBG DOUB Y N 7  
0XN CBR CBQ SING Y N 8  
0XN CBG CBN SING Y N 9  
0XN CBJ CBK DOUB Y N 10 
0XN CBM CBL DOUB Y N 11 
0XN CBQ CBP DOUB Y N 12 
0XN CBN CBO DOUB Y N 13 
0XN CBK CBL SING Y N 14 
0XN CBK F01 SING N N 15 
0XN CBP CBO SING Y N 16 
0XN CBP F02 SING N N 17 
0XN NAV H12 SING N N 18 
0XN CBF H27 SING N N 19 
0XN CBI H28 SING N N 20 
0XN CBJ H29 SING N N 21 
0XN CBL H30 SING N N 22 
0XN CBM H31 SING N N 23 
0XN CBN H32 SING N N 24 
0XN CBO H33 SING N N 25 
0XN CBQ H34 SING N N 26 
0XN CBR H35 SING N N 27 
0XN NAV H2  SING N N 28 
# 
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 
0XN SMILES           ACDLabs              12.01 "Fc1ccc(cc1)C(N)c2ccc(F)cc2"                                                     
0XN InChI            InChI                1.03  "InChI=1S/C13H11F2N/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H,16H2" 
0XN InChIKey         InChI                1.03  WRKGTUUHIURRMW-UHFFFAOYSA-N                                                      
0XN SMILES_CANONICAL CACTVS               3.370 "NC(c1ccc(F)cc1)c2ccc(F)cc2"                                                     
0XN SMILES           CACTVS               3.370 "NC(c1ccc(F)cc1)c2ccc(F)cc2"                                                     
0XN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(c2ccc(cc2)F)N)F"                                                     
0XN SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(c2ccc(cc2)F)N)F"                                                     
# 
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 
0XN "SYSTEMATIC NAME" ACDLabs              12.01 "1,1-bis(4-fluorophenyl)methanamine" 
0XN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "bis(4-fluorophenyl)methanamine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0XN "Create component" 2012-08-29 RCSB 
0XN "Initial release"  2013-07-31 RCSB 
0XN "Modify backbone"  2023-11-03 PDBE 
0XN "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            0XN 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
