data_54P
# 
_chem_comp.id                                    54P 
_chem_comp.name                                  "3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 Cl N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-23 
_chem_comp.pdbx_modified_date                    2016-11-25 
_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                        275.773 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     54P 
_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        5CT0 
_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 
54P C2  C1  C  0 1 N N N 5.673 134.142 356.070 4.621  -0.244 -0.515 C2  54P 1  
54P C4  C2  C  0 1 Y N N 3.938 137.248 355.174 0.903  -0.459 -0.925 C4  54P 2  
54P C5  C3  C  0 1 Y N N 2.763 137.859 354.773 0.289  -1.638 -0.543 C5  54P 3  
54P C6  C4  C  0 1 Y N N 2.726 139.203 354.452 -1.037 -1.637 -0.162 C6  54P 4  
54P CL  CL1 CL 0 0 N N N 6.528 140.265 355.027 -2.026 2.231  -0.552 CL  54P 5  
54P C8  C5  C  0 1 Y N N 5.053 139.361 354.928 -1.135 0.742  -0.548 C8  54P 6  
54P C7  C6  C  0 1 Y N N 3.876 139.985 354.522 -1.759 -0.445 -0.162 C7  54P 7  
54P C10 C7  C  0 1 Y N N 3.795 141.427 354.159 -3.185 -0.437 0.247  C10 54P 8  
54P C15 C8  C  0 1 Y N N 4.805 142.036 353.421 -4.076 -1.354 -0.308 C15 54P 9  
54P C14 C9  C  0 1 Y N N 4.729 143.379 353.091 -5.402 -1.343 0.076  C14 54P 10 
54P C13 C10 C  0 1 Y N N 3.649 144.134 353.495 -5.846 -0.424 1.010  C13 54P 11 
54P C12 C11 C  0 1 Y N N 2.641 143.545 354.224 -4.966 0.488  1.563  C12 54P 12 
54P C11 C12 C  0 1 Y N N 2.710 142.203 354.554 -3.637 0.483  1.190  C11 54P 13 
54P C9  C13 C  0 1 Y N N 5.087 138.019 355.253 0.193  0.728  -0.928 C9  54P 14 
54P C3  C14 C  0 1 N N N 3.965 135.774 355.495 2.354  -0.467 -1.335 C3  54P 15 
54P N   N1  N  0 1 N N N 5.021 135.399 356.434 3.197  -0.243 -0.153 N   54P 16 
54P C1  C15 C  0 1 N N N 6.125 133.357 357.280 5.466  -0.010 0.739  C1  54P 17 
54P C   C16 C  0 1 N N N 6.680 132.011 356.932 6.949  -0.011 0.362  C   54P 18 
54P O   O1  O  0 1 N N N 5.667 131.025 356.956 7.738  0.208  1.533  O   54P 19 
54P H1  H1  H  0 1 N N N 4.963 133.529 355.496 4.883  -1.206 -0.955 H1  54P 20 
54P H2  H2  H  0 1 N N N 6.551 134.367 355.446 4.813  0.550  -1.236 H2  54P 21 
54P H3  H3  H  0 1 N N N 1.857 137.274 354.710 0.849  -2.562 -0.544 H3  54P 22 
54P H4  H4  H  0 1 N N N 1.794 139.652 354.143 -1.515 -2.558 0.136  H4  54P 23 
54P H5  H5  H  0 1 N N N 5.658 141.455 353.102 -3.730 -2.072 -1.037 H5  54P 24 
54P H6  H6  H  0 1 N N N 5.519 143.837 352.515 -6.093 -2.053 -0.353 H6  54P 25 
54P H7  H7  H  0 1 N N N 3.594 145.182 353.241 -6.884 -0.419 1.307  H7  54P 26 
54P H8  H8  H  0 1 N N N 1.792 144.133 354.540 -5.319 1.204  2.291  H8  54P 27 
54P H9  H9  H  0 1 N N N 1.912 141.752 355.125 -2.950 1.192  1.626  H9  54P 28 
54P H10 H10 H  0 1 N N N 6.015 137.567 355.571 0.679  1.646  -1.224 H10 54P 29 
54P H11 H11 H  0 1 N N N 2.995 135.496 355.933 2.600  -1.430 -1.781 H11 54P 30 
54P H12 H12 H  0 1 N N N 4.118 135.217 354.559 2.530  0.326  -2.062 H12 54P 31 
54P H13 H13 H  0 1 N N N 5.709 136.125 356.449 2.944  0.613  0.315  H13 54P 32 
54P H15 H15 H  0 1 N N N 6.904 133.933 357.800 5.203  0.952  1.179  H15 54P 33 
54P H16 H16 H  0 1 N N N 5.263 133.218 357.949 5.274  -0.804 1.461  H16 54P 34 
54P H17 H17 H  0 1 N N N 7.460 131.744 357.660 7.211  -0.973 -0.078 H17 54P 35 
54P H18 H18 H  0 1 N N N 7.119 132.052 355.924 7.141  0.783  -0.359 H18 54P 36 
54P H19 H19 H  0 1 N N N 6.041 130.181 356.733 8.691  0.220  1.369  H19 54P 37 
# 
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 
54P C14 C15 DOUB Y N 1  
54P C14 C13 SING Y N 2  
54P C15 C10 SING Y N 3  
54P C13 C12 DOUB Y N 4  
54P C10 C7  SING N N 5  
54P C10 C11 DOUB Y N 6  
54P C12 C11 SING Y N 7  
54P C6  C7  DOUB Y N 8  
54P C6  C5  SING Y N 9  
54P C7  C8  SING Y N 10 
54P C5  C4  DOUB Y N 11 
54P C8  CL  SING N N 12 
54P C8  C9  DOUB Y N 13 
54P C4  C9  SING Y N 14 
54P C4  C3  SING N N 15 
54P C3  N   SING N N 16 
54P C2  N   SING N N 17 
54P C2  C1  SING N N 18 
54P C   O   SING N N 19 
54P C   C1  SING N N 20 
54P C2  H1  SING N N 21 
54P C2  H2  SING N N 22 
54P C5  H3  SING N N 23 
54P C6  H4  SING N N 24 
54P C15 H5  SING N N 25 
54P C14 H6  SING N N 26 
54P C13 H7  SING N N 27 
54P C12 H8  SING N N 28 
54P C11 H9  SING N N 29 
54P C9  H10 SING N N 30 
54P C3  H11 SING N N 31 
54P C3  H12 SING N N 32 
54P N   H13 SING N N 33 
54P C1  H15 SING N N 34 
54P C1  H16 SING N N 35 
54P C   H17 SING N N 36 
54P C   H18 SING N N 37 
54P O   H19 SING N N 38 
# 
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 
54P SMILES           ACDLabs              12.01 "C(NCc1cc(Cl)c(cc1)c2ccccc2)CCO"                                                                            
54P InChI            InChI                1.03  "InChI=1S/C16H18ClNO/c17-16-11-13(12-18-9-4-10-19)7-8-15(16)14-5-2-1-3-6-14/h1-3,5-8,11,18-19H,4,9-10,12H2" 
54P InChIKey         InChI                1.03  LRAJXJVLEJVQIE-UHFFFAOYSA-N                                                                                 
54P SMILES_CANONICAL CACTVS               3.385 "OCCCNCc1ccc(c(Cl)c1)c2ccccc2"                                                                              
54P SMILES           CACTVS               3.385 "OCCCNCc1ccc(c(Cl)c1)c2ccccc2"                                                                              
54P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc(cc2Cl)CNCCCO"                                                                              
54P SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc(cc2Cl)CNCCCO"                                                                              
# 
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 
54P "SYSTEMATIC NAME" ACDLabs              12.01 "3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol"     
54P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
54P "Create component" 2015-07-23 RCSB 
54P "Initial release"  2016-11-30 RCSB 
# 
