data_6SF
# 
_chem_comp.id                                    6SF 
_chem_comp.name                                  "2-[3,4-bis(chloranyl)phenoxy]ethanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 Cl2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-14 
_chem_comp.pdbx_modified_date                    2017-08-04 
_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                        206.069 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6SF 
_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        5KGI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
6SF C1  C1  C  0 1 Y N N 19.517 37.454 -1.290 -0.680 -1.689 0.032  C1  6SF 1  
6SF C2  C2  C  0 1 Y N N 20.437 38.464 -1.078 -1.655 -0.708 0.039  C2  6SF 2  
6SF C3  C3  C  0 1 Y N N 20.921 38.705 0.200  -1.296 0.627  -0.050 C3  6SF 3  
6SF C7  C4  C  0 1 N N N 18.902 35.328 4.347  4.691  -0.145 -0.363 C7  6SF 4  
6SF CL1 CL1 CL 0 0 N N N 20.969 39.417 -2.418 -3.329 -1.150 0.160  CL1 6SF 5  
6SF CL  CL2 CL 0 0 N N N 22.072 39.965 0.492  -2.521 1.857  -0.040 CL  6SF 6  
6SF C4  C5  C  0 1 Y N N 20.492 37.942 1.268  0.037  0.980  -0.146 C4  6SF 7  
6SF C5  C6  C  0 1 Y N N 19.570 36.928 1.052  1.015  -0.003 -0.154 C5  6SF 8  
6SF C   C7  C  0 1 Y N N 19.080 36.682 -0.226 0.653  -1.339 -0.065 C   6SF 9  
6SF O   O1  O  0 1 N N N 19.104 36.134 2.072  2.326  0.342  -0.248 O   6SF 10 
6SF C6  C8  C  0 1 N N N 19.588 36.358 3.411  3.279  -0.723 -0.250 C6  6SF 11 
6SF N   N1  N  0 1 N N N 17.455 35.462 4.132  4.993  0.645  0.838  N   6SF 12 
6SF H1  H1  H  0 1 N N N 19.139 37.267 -2.284 -0.961 -2.729 0.106  H1  6SF 13 
6SF H2  H2  H  0 1 N N N 19.230 34.309 4.095  5.411  -0.958 -0.454 H2  6SF 14 
6SF H3  H3  H  0 1 N N N 19.151 35.544 5.396  4.752  0.495  -1.244 H3  6SF 15 
6SF H4  H4  H  0 1 N N N 20.870 38.133 2.261  0.316  2.021  -0.215 H4  6SF 16 
6SF H5  H5  H  0 1 N N N 18.362 35.892 -0.388 1.414  -2.106 -0.070 H5  6SF 17 
6SF H6  H6  H  0 1 N N N 20.679 36.221 3.441  3.087  -1.381 -1.098 H6  6SF 18 
6SF H7  H7  H  0 1 N N N 19.337 37.380 3.733  3.191  -1.291 0.676  H7  6SF 19 
6SF H8  H8  H  0 1 N N N 16.969 34.814 4.718  5.921  1.039  0.788  H8  6SF 20 
6SF H9  H9  H  0 1 N N N 17.169 36.394 4.357  4.302  1.367  0.980  H9  6SF 21 
# 
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 
6SF CL1 C2 SING N N 1  
6SF C1  C2 DOUB Y N 2  
6SF C1  C  SING Y N 3  
6SF C2  C3 SING Y N 4  
6SF C   C5 DOUB Y N 5  
6SF C3  CL SING N N 6  
6SF C3  C4 DOUB Y N 7  
6SF C5  C4 SING Y N 8  
6SF C5  O  SING N N 9  
6SF O   C6 SING N N 10 
6SF C6  C7 SING N N 11 
6SF N   C7 SING N N 12 
6SF C1  H1 SING N N 13 
6SF C7  H2 SING N N 14 
6SF C7  H3 SING N N 15 
6SF C4  H4 SING N N 16 
6SF C   H5 SING N N 17 
6SF C6  H6 SING N N 18 
6SF C6  H7 SING N N 19 
6SF N   H8 SING N N 20 
6SF N   H9 SING N N 21 
# 
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 
6SF InChI            InChI                1.03  "InChI=1S/C8H9Cl2NO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,3-4,11H2" 
6SF InChIKey         InChI                1.03  RXPLSUNVXZROEH-UHFFFAOYSA-N                                         
6SF SMILES_CANONICAL CACTVS               3.385 "NCCOc1ccc(Cl)c(Cl)c1"                                              
6SF SMILES           CACTVS               3.385 "NCCOc1ccc(Cl)c(Cl)c1"                                              
6SF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1OCCN)Cl)Cl"                                              
6SF SMILES           "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1OCCN)Cl)Cl"                                              
# 
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 
6SF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[3,4-bis(chloranyl)phenoxy]ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6SF "Create component" 2016-06-14 RCSB 
6SF "Initial release"  2017-08-09 RCSB 
# 
