data_KE0
# 
_chem_comp.id                                    KE0 
_chem_comp.name                                  "3-[3,5-bis(chloranyl)phenyl]propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 Cl2 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-24 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        204.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KE0 
_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        7ZY8 
_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 
KE0 C1  C1  C  0 1 N N N 4.889 138.733 353.112 2.916  0.019  -0.213 C1  KE0 1  
KE0 C2  C2  C  0 1 N N N 5.369 139.753 352.084 2.020  0.018  1.028  C2  KE0 2  
KE0 C3  C3  C  0 1 Y N N 5.027 141.180 352.446 0.575  0.009  0.603  C3  KE0 3  
KE0 C4  C4  C  0 1 Y N N 5.916 141.949 353.193 -0.082 -1.192 0.412  C4  KE0 4  
KE0 C5  C5  C  0 1 Y N N 5.602 143.263 353.491 -1.410 -1.201 0.023  C5  KE0 5  
KE0 C6  C6  C  0 1 Y N N 4.427 143.847 353.058 -2.080 -0.008 -0.175 C6  KE0 6  
KE0 CL1 CL1 CL 0 0 N N N 1.981 143.713 351.924 -2.263 2.693  -0.231 CL1 KE0 7  
KE0 C7  C7  C  0 1 Y N N 3.539 143.057 352.352 -1.423 1.194  0.017  C7  KE0 8  
KE0 CL  CL2 CL 0 0 N N N 6.680 144.183 354.520 -2.234 -2.710 -0.218 CL  KE0 9  
KE0 C8  C8  C  0 1 Y N N 3.824 141.743 352.030 -0.096 1.202  0.411  C8  KE0 10 
KE0 C   C9  C  0 1 N N N 5.350 137.320 352.811 4.384  0.028  0.217  C   KE0 11 
KE0 N   N1  N  0 1 N N N 5.065 136.440 353.960 5.244  0.029  -0.974 N   KE0 12 
KE0 H1  H1  H  0 1 N N N 5.275 139.024 354.100 2.717  -0.874 -0.806 H1  KE0 13 
KE0 H2  H2  H  0 1 N N N 3.789 138.746 353.130 2.707  0.906  -0.811 H2  KE0 14 
KE0 H3  H3  H  0 1 N N N 4.902 139.518 351.116 2.229  -0.869 1.625  H3  KE0 15 
KE0 H4  H4  H  0 1 N N N 6.462 139.669 351.994 2.220  0.910  1.620  H4  KE0 16 
KE0 H5  H5  H  0 1 N N N 6.846 141.522 353.538 0.441  -2.125 0.567  H5  KE0 17 
KE0 H6  H6  H  0 1 N N N 4.210 144.885 353.264 -3.116 -0.014 -0.479 H6  KE0 18 
KE0 H7  H7  H  0 1 N N N 3.118 141.158 351.460 0.416  2.140  0.564  H7  KE0 19 
KE0 H8  H8  H  0 1 N N N 4.818 136.945 351.924 4.583  0.920  0.810  H8  KE0 20 
KE0 H9  H9  H  0 1 N N N 6.432 137.324 352.615 4.593  -0.859 0.815  H9  KE0 21 
KE0 H10 H10 H  0 1 N N N 5.372 135.511 353.753 6.219  0.035  -0.716 H10 KE0 22 
KE0 H11 H11 H  0 1 N N N 5.549 136.779 354.767 5.033  -0.756 -1.572 H11 KE0 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 
KE0 CL1 C7  SING N N 1  
KE0 C8  C7  DOUB Y N 2  
KE0 C8  C3  SING Y N 3  
KE0 C2  C3  SING N N 4  
KE0 C2  C1  SING N N 5  
KE0 C7  C6  SING Y N 6  
KE0 C3  C4  DOUB Y N 7  
KE0 C   C1  SING N N 8  
KE0 C   N   SING N N 9  
KE0 C6  C5  DOUB Y N 10 
KE0 C4  C5  SING Y N 11 
KE0 C5  CL  SING N N 12 
KE0 C1  H1  SING N N 13 
KE0 C1  H2  SING N N 14 
KE0 C2  H3  SING N N 15 
KE0 C2  H4  SING N N 16 
KE0 C4  H5  SING N N 17 
KE0 C6  H6  SING N N 18 
KE0 C8  H7  SING N N 19 
KE0 C   H8  SING N N 20 
KE0 C   H9  SING N N 21 
KE0 N   H10 SING N N 22 
KE0 N   H11 SING N N 23 
# 
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 
KE0 InChI            InChI                1.06  "InChI=1S/C9H11Cl2N/c10-8-4-7(2-1-3-12)5-9(11)6-8/h4-6H,1-3,12H2" 
KE0 InChIKey         InChI                1.06  AQZQHHAQSFFDCW-UHFFFAOYSA-N                                       
KE0 SMILES_CANONICAL CACTVS               3.385 "NCCCc1cc(Cl)cc(Cl)c1"                                            
KE0 SMILES           CACTVS               3.385 "NCCCc1cc(Cl)cc(Cl)c1"                                            
KE0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Cl)Cl)CCCN"                                            
KE0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Cl)Cl)CCCN"                                            
# 
_pdbx_chem_comp_identifier.comp_id           KE0 
_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        "3-[3,5-bis(chloranyl)phenyl]propan-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KE0 "Create component"  2022-05-24 PDBE 
KE0 "Modify descriptor" 2022-08-22 RCSB 
KE0 "Initial release"   2022-10-12 RCSB 
# 
