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 #