data_TV6
# 
_chem_comp.id                                    TV6 
_chem_comp.name                                  "1-[3,5-bis(chloranyl)phenoxy]propan-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 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                     2023-01-12 
_chem_comp.pdbx_modified_date                    2023-05-19 
_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                        220.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TV6 
_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        8C6T 
_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 
TV6 C10  C1  C  0 1 Y N N 32.978 -13.404 46.054 2.341  0.166  -0.002 C10  TV6 1  
TV6 C13  C2  C  0 1 Y N N 34.752 -14.906 46.640 0.473  -1.335 -0.001 C13  TV6 2  
TV6 C01  C3  C  0 1 N N N 34.975 -20.230 45.397 -4.294 -0.670 1.208  C01  TV6 3  
TV6 C02  C4  C  0 1 N N N 35.406 -18.901 44.781 -4.042 0.274  0.031  C02  TV6 4  
TV6 C04  C5  C  0 1 N N N 35.331 -17.745 45.779 -2.573 0.701  0.026  C04  TV6 5  
TV6 C06  C6  C  0 1 Y N N 34.644 -15.507 45.396 -0.395 -0.253 0.010  C06  TV6 6  
TV6 C07  C7  C  0 1 Y N N 33.706 -15.055 44.482 0.109  1.039  0.003  C07  TV6 7  
TV6 C08  C8  C  0 1 Y N N 32.873 -14.003 44.819 1.476  1.246  0.003  C08  TV6 8  
TV6 C11  C9  C  0 1 Y N N 33.906 -13.857 46.960 1.839  -1.124 -0.006 C11  TV6 9  
TV6 N03  N1  N  0 1 N N N 36.757 -19.008 44.259 -4.354 -0.419 -1.227 N03  TV6 10 
TV6 O05  O1  O  0 1 N N N 35.491 -16.565 45.047 -1.739 -0.459 0.015  O05  TV6 11 
TV6 CL09 CL1 CL 0 0 N N N 31.655 -13.409 43.662 2.109  2.863  0.009  CL09 TV6 12 
TV6 CL12 CL2 CL 0 0 N N N 33.988 -13.031 48.524 2.926  -2.477 -0.020 CL12 TV6 13 
TV6 H1   H1  H  0 1 N N N 32.331 -12.578 46.311 3.408  0.329  -0.007 H1   TV6 14 
TV6 H2   H2  H  0 1 N N N 35.487 -15.252 47.352 0.082  -2.342 -0.004 H2   TV6 15 
TV6 H3   H3  H  0 1 N N N 33.951 -20.138 45.789 -4.062 -0.156 2.141  H3   TV6 16 
TV6 H4   H4  H  0 1 N N N 35.004 -21.017 44.629 -5.341 -0.975 1.212  H4   TV6 17 
TV6 H5   H5  H  0 1 N N N 35.659 -20.493 46.217 -3.659 -1.551 1.111  H5   TV6 18 
TV6 H6   H6  H  0 1 N N N 34.721 -18.675 43.951 -4.676 1.154  0.128  H6   TV6 19 
TV6 H7   H7  H  0 1 N N N 34.355 -17.746 46.286 -2.372 1.301  -0.862 H7   TV6 20 
TV6 H8   H8  H  0 1 N N N 36.133 -17.838 46.526 -2.363 1.291  0.918  H8   TV6 21 
TV6 H9   H9  H  0 1 N N N 33.625 -15.522 43.511 -0.565 1.882  0.007  H9   TV6 22 
TV6 H10  H10 H  0 1 N N N 37.030 -18.134 43.858 -3.736 -1.202 -1.372 H10  TV6 23 
TV6 H11  H11 H  0 1 N N N 37.383 -19.244 45.002 -5.320 -0.711 -1.248 H11  TV6 24 
# 
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 
TV6 CL09 C08  SING N N 1  
TV6 N03  C02  SING N N 2  
TV6 C07  C08  DOUB Y N 3  
TV6 C07  C06  SING Y N 4  
TV6 C02  C01  SING N N 5  
TV6 C02  C04  SING N N 6  
TV6 C08  C10  SING Y N 7  
TV6 O05  C06  SING N N 8  
TV6 O05  C04  SING N N 9  
TV6 C06  C13  DOUB Y N 10 
TV6 C10  C11  DOUB Y N 11 
TV6 C13  C11  SING Y N 12 
TV6 C11  CL12 SING N N 13 
TV6 C10  H1   SING N N 14 
TV6 C13  H2   SING N N 15 
TV6 C01  H3   SING N N 16 
TV6 C01  H4   SING N N 17 
TV6 C01  H5   SING N N 18 
TV6 C02  H6   SING N N 19 
TV6 C04  H7   SING N N 20 
TV6 C04  H8   SING N N 21 
TV6 C07  H9   SING N N 22 
TV6 N03  H10  SING N N 23 
TV6 N03  H11  SING N N 24 
# 
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 
TV6 InChI            InChI                1.06  "InChI=1S/C9H11Cl2NO/c1-6(12)5-13-9-3-7(10)2-8(11)4-9/h2-4,6H,5,12H2,1H3/t6-/m0/s1" 
TV6 InChIKey         InChI                1.06  YNVNHWOJYTUTFH-LURJTMIESA-N                                                         
TV6 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)COc1cc(Cl)cc(Cl)c1"                                                       
TV6 SMILES           CACTVS               3.385 "C[CH](N)COc1cc(Cl)cc(Cl)c1"                                                        
TV6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(COc1cc(cc(c1)Cl)Cl)N"                                                           
TV6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(COc1cc(cc(c1)Cl)Cl)N"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           TV6 
_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        "1-[3,5-bis(chloranyl)phenoxy]propan-2-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 
TV6 "Create component" 2023-01-12 PDBE 
TV6 "Initial release"  2023-05-24 RCSB 
# 
