data_J2P
# 
_chem_comp.id                                    J2P 
_chem_comp.name                                  "(3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 Cl N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2016-12-16 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        246.755 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J2P 
_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        5MPJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
J2P C1  C1  C  0 1 N N N 5.644 135.809 355.300 5.523  -0.162 0.114  C1  J2P 1  
J2P C2  C2  C  0 1 N N N 4.304 137.784 354.798 3.358  -0.365 -0.898 C2  J2P 2  
J2P C3  C3  C  0 1 Y N N 4.300 139.153 354.166 1.874  -0.389 -0.636 C3  J2P 3  
J2P C4  C4  C  0 1 Y N N 3.229 139.575 353.396 1.242  -1.589 -0.367 C4  J2P 4  
J2P C5  C5  C  0 1 Y N N 3.151 140.873 352.927 -0.116 -1.617 -0.120 C5  J2P 5  
J2P C6  C6  C  0 1 Y N N 4.154 141.797 353.215 -0.850 -0.434 -0.143 C6  J2P 6  
J2P C7  C7  C  0 1 Y N N 5.243 141.352 353.948 -0.208 0.774  -0.414 C7  J2P 7  
J2P C8  C8  C  0 1 Y N N 5.323 140.057 354.418 1.151  0.790  -0.659 C8  J2P 8  
J2P C9  C9  C  0 1 Y N N 3.991 143.213 352.783 -2.310 -0.458 0.121  C9  J2P 9  
J2P C10 C10 C  0 1 Y N N 2.976 144.009 353.310 -2.867 0.416  1.053  C10 J2P 10 
J2P C11 C11 C  0 1 Y N N 2.838 145.329 352.919 -4.226 0.389  1.294  C11 J2P 11 
J2P C12 C12 C  0 1 Y N N 3.705 145.875 351.999 -5.034 -0.502 0.612  C12 J2P 12 
J2P C13 C13 C  0 1 Y N N 4.712 145.103 351.466 -4.487 -1.372 -0.314 C13 J2P 13 
J2P C14 C14 C  0 1 Y N N 4.858 143.782 351.853 -3.130 -1.350 -0.567 C14 J2P 14 
J2P CL  CL1 CL 0 0 N N N 6.553 142.434 354.281 -1.114 2.254  -0.443 CL  J2P 15 
J2P N   N1  N  1 1 N N N 5.445 136.961 354.405 4.077  -0.185 0.370  N   J2P 16 
J2P C   C15 C  0 1 N N N 6.099 134.596 354.556 6.272  0.026  1.436  C   J2P 17 
J2P H1  H1  H  0 1 N N N 6.403 136.070 356.052 5.826  -1.102 -0.345 H1  J2P 18 
J2P H2  H2  H  0 1 N N N 4.693 135.581 355.803 5.760  0.663  -0.558 H2  J2P 19 
J2P H3  H3  H  0 1 N N N 4.323 137.906 355.891 3.661  -1.306 -1.357 H3  J2P 20 
J2P H4  H4  H  0 1 N N N 3.381 137.262 354.503 3.595  0.460  -1.570 H4  J2P 21 
J2P H5  H5  H  0 1 N N N 2.440 138.877 353.158 1.812  -2.507 -0.350 H5  J2P 22 
J2P H6  H6  H  0 1 N N N 2.303 141.175 352.330 -0.609 -2.555 0.089  H6  J2P 23 
J2P H7  H7  H  0 1 N N N 6.187 139.745 354.986 1.651  1.725  -0.866 H7  J2P 24 
J2P H8  H8  H  0 1 N N N 2.290 143.591 354.031 -2.237 1.112  1.586  H8  J2P 25 
J2P H9  H9  H  0 1 N N N 2.047 145.934 353.337 -4.658 1.066  2.016  H9  J2P 26 
J2P H10 H10 H  0 1 N N N 3.595 146.906 351.697 -6.097 -0.520 0.804  H10 J2P 27 
J2P H11 H11 H  0 1 N N N 5.391 145.530 350.743 -5.123 -2.063 -0.846 H11 J2P 28 
J2P H12 H12 H  0 1 N N N 5.653 143.186 351.429 -2.704 -2.029 -1.290 H12 J2P 29 
J2P H13 H13 H  0 1 N N N 5.292 136.623 353.476 3.858  -0.949 0.992  H13 J2P 30 
J2P H14 H14 H  0 1 N N N 6.269 137.527 354.422 3.796  0.686  0.795  H14 J2P 31 
J2P H15 H15 H  0 1 N N N 6.235 133.762 355.261 5.969  0.967  1.895  H15 J2P 32 
J2P H16 H16 H  0 1 N N N 5.343 134.322 353.805 6.035  -0.799 2.108  H16 J2P 33 
J2P H17 H17 H  0 1 N N N 7.054 134.811 354.054 7.345  0.043  1.246  H17 J2P 34 
# 
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 
J2P C13 C14 DOUB Y N 1  
J2P C13 C12 SING Y N 2  
J2P C14 C9  SING Y N 3  
J2P C12 C11 DOUB Y N 4  
J2P C9  C6  SING N N 5  
J2P C9  C10 DOUB Y N 6  
J2P C11 C10 SING Y N 7  
J2P C5  C6  DOUB Y N 8  
J2P C5  C4  SING Y N 9  
J2P C6  C7  SING Y N 10 
J2P C4  C3  DOUB Y N 11 
J2P C7  CL  SING N N 12 
J2P C7  C8  DOUB Y N 13 
J2P C3  C8  SING Y N 14 
J2P C3  C2  SING N N 15 
J2P N   C2  SING N N 16 
J2P N   C1  SING N N 17 
J2P C   C1  SING N N 18 
J2P C1  H1  SING N N 19 
J2P C1  H2  SING N N 20 
J2P C2  H3  SING N N 21 
J2P C2  H4  SING N N 22 
J2P C4  H5  SING N N 23 
J2P C5  H6  SING N N 24 
J2P C8  H7  SING N N 25 
J2P C10 H8  SING N N 26 
J2P C11 H9  SING N N 27 
J2P C12 H10 SING N N 28 
J2P C13 H11 SING N N 29 
J2P C14 H12 SING N N 30 
J2P N   H13 SING N N 31 
J2P N   H14 SING N N 32 
J2P C   H15 SING N N 33 
J2P C   H16 SING N N 34 
J2P C   H17 SING N N 35 
# 
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 
J2P InChI            InChI                1.03  "InChI=1S/C15H16ClN/c1-2-17-11-12-8-9-14(15(16)10-12)13-6-4-3-5-7-13/h3-10,17H,2,11H2,1H3/p+1" 
J2P InChIKey         InChI                1.03  CUAIXKURSOOKBM-UHFFFAOYSA-O                                                                    
J2P SMILES_CANONICAL CACTVS               3.385 "CC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2"                                                              
J2P SMILES           CACTVS               3.385 "CC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2"                                                              
J2P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2"                                                              
J2P SMILES           "OpenEye OEToolkits" 2.0.6 "CC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2"                                                              
# 
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 
J2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J2P "Create component" 2016-12-16 EBI  
J2P "Initial release"  2017-05-24 RCSB 
# 
