data_B5W # _chem_comp.id B5W _chem_comp.name "(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-09-19 _chem_comp.pdbx_modified_date 2018-02-23 _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 336.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5W _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 6EII _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 B5W C2 C1 C 0 1 Y N N 4.654 134.192 352.046 0.923 -1.262 0.610 C2 B5W 1 B5W C3 C2 C 0 1 N N N 4.952 132.718 352.168 -0.443 -1.724 1.048 C3 B5W 2 B5W C4 C3 C 0 1 N N N 6.367 131.228 353.464 -2.801 -1.331 0.848 C4 B5W 3 B5W C5 C4 C 0 1 N N N 6.464 130.503 354.787 -3.870 -0.451 0.197 C5 B5W 4 B5W C6 C5 C 0 1 N N N 7.451 129.342 354.755 -5.257 -0.921 0.641 C6 B5W 5 B5W C9 C6 C 0 1 Y N N 6.489 127.130 357.683 -7.805 0.389 -1.818 C9 B5W 6 B5W C10 C7 C 0 1 Y N N 7.670 127.059 358.386 -8.250 1.528 -1.173 C10 B5W 7 B5W C11 C8 C 0 1 Y N N 8.781 127.723 357.917 -7.725 1.876 0.057 C11 B5W 8 B5W C12 C9 C 0 1 Y N N 8.710 128.459 356.748 -6.755 1.085 0.643 C12 B5W 9 B5W C13 C10 C 0 1 Y N N 3.500 134.635 351.423 1.499 -1.796 -0.529 C13 B5W 10 B5W C14 C11 C 0 1 Y N N 3.220 135.985 351.309 2.750 -1.377 -0.935 C14 B5W 11 B5W C21 C12 C 0 1 Y N N 2.407 138.795 351.767 5.056 1.402 -0.734 C21 B5W 12 B5W CL CL1 CL 0 0 N N N 6.411 137.612 353.068 3.689 1.327 1.875 CL B5W 13 B5W C C13 C 0 1 Y N N 5.257 136.484 352.436 2.848 0.122 0.951 C B5W 14 B5W C15 C14 C 0 1 Y N N 4.095 136.941 351.818 3.433 -0.414 -0.196 C15 B5W 15 B5W C16 C15 C 0 1 Y N N 3.734 138.381 351.690 4.778 0.041 -0.627 C16 B5W 16 B5W C20 C16 C 0 1 Y N N 2.074 140.133 351.654 6.307 1.819 -1.141 C20 B5W 17 B5W C19 C17 C 0 1 Y N N 3.056 141.080 351.464 7.286 0.888 -1.438 C19 B5W 18 B5W C18 C18 C 0 1 Y N N 4.374 140.689 351.384 7.017 -0.465 -1.329 C18 B5W 19 B5W C17 C19 C 0 1 Y N N 4.713 139.352 351.495 5.768 -0.893 -0.928 C17 B5W 20 B5W C1 C20 C 0 1 Y N N 5.534 135.138 352.553 1.593 -0.302 1.345 C1 B5W 21 B5W N N1 N 1 1 N N N 5.413 132.337 353.502 -1.469 -0.880 0.422 N B5W 22 B5W C7 C21 C 0 1 Y N N 7.528 128.540 356.031 -6.310 -0.054 -0.001 C7 B5W 23 B5W C8 C22 C 0 1 Y N N 6.418 127.866 356.513 -6.839 -0.405 -1.229 C8 B5W 24 B5W H1 H1 H 0 1 N N N 4.035 132.155 351.940 -0.590 -2.761 0.744 H1 B5W 25 B5W H2 H2 H 0 1 N N N 5.733 132.457 351.439 -0.522 -1.649 2.132 H2 B5W 26 B5W H3 H3 H 0 1 N N N 6.046 130.513 352.692 -2.880 -1.255 1.933 H3 B5W 27 B5W H4 H4 H 0 1 N N N 7.360 131.625 353.206 -2.948 -2.367 0.545 H4 B5W 28 B5W H5 H5 H 0 1 N N N 6.789 131.219 355.557 -3.723 0.585 0.500 H5 B5W 29 B5W H6 H6 H 0 1 N N N 5.469 130.111 355.047 -3.791 -0.527 -0.888 H6 B5W 30 B5W H7 H7 H 0 1 N N N 7.154 128.663 353.942 -5.404 -1.957 0.337 H7 B5W 31 B5W H8 H8 H 0 1 N N N 8.451 129.749 354.546 -5.336 -0.845 1.725 H8 B5W 32 B5W H9 H9 H 0 1 N N N 5.615 126.610 358.046 -8.215 0.118 -2.780 H9 B5W 33 B5W H10 H10 H 0 1 N N N 7.725 126.486 359.300 -9.007 2.147 -1.632 H10 B5W 34 B5W H11 H11 H 0 1 N N N 9.711 127.669 358.464 -8.072 2.766 0.560 H11 B5W 35 B5W H12 H12 H 0 1 N N N 9.587 128.977 356.390 -6.344 1.357 1.605 H12 B5W 36 B5W H13 H13 H 0 1 N N N 2.806 133.914 351.019 0.969 -2.543 -1.101 H13 B5W 37 B5W H14 H14 H 0 1 N N N 2.311 136.301 350.819 3.198 -1.796 -1.824 H14 B5W 38 B5W H15 H15 H 0 1 N N N 1.628 138.062 351.917 4.292 2.129 -0.502 H15 B5W 39 B5W H16 H16 H 0 1 N N N 1.039 140.436 351.715 6.522 2.873 -1.228 H16 B5W 40 B5W H17 H17 H 0 1 N N N 2.794 142.124 351.378 8.263 1.218 -1.757 H17 B5W 41 B5W H18 H18 H 0 1 N N N 5.146 141.429 351.234 7.785 -1.187 -1.563 H18 B5W 42 B5W H19 H19 H 0 1 N N N 5.750 139.058 351.430 5.559 -1.949 -0.843 H19 B5W 43 B5W H20 H20 H 0 1 N N N 6.442 134.818 353.043 1.137 0.115 2.231 H20 B5W 44 B5W H21 H21 H 0 1 N N N 5.855 133.127 353.927 -1.333 0.079 0.703 H21 B5W 45 B5W H22 H22 H 0 1 N N N 4.622 132.062 354.049 -1.396 -0.950 -0.582 H22 B5W 46 B5W H23 H23 H 0 1 N N N 5.486 127.915 355.969 -6.498 -1.300 -1.728 H23 B5W 47 # 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 B5W C14 C13 DOUB Y N 1 B5W C14 C15 SING Y N 2 B5W C18 C19 DOUB Y N 3 B5W C18 C17 SING Y N 4 B5W C13 C2 SING Y N 5 B5W C19 C20 SING Y N 6 B5W C17 C16 DOUB Y N 7 B5W C20 C21 DOUB Y N 8 B5W C16 C21 SING Y N 9 B5W C16 C15 SING N N 10 B5W C15 C DOUB Y N 11 B5W C2 C3 SING N N 12 B5W C2 C1 DOUB Y N 13 B5W C3 N SING N N 14 B5W C C1 SING Y N 15 B5W C CL SING N N 16 B5W C4 N SING N N 17 B5W C4 C5 SING N N 18 B5W C6 C5 SING N N 19 B5W C6 C7 SING N N 20 B5W C7 C8 DOUB Y N 21 B5W C7 C12 SING Y N 22 B5W C8 C9 SING Y N 23 B5W C12 C11 DOUB Y N 24 B5W C9 C10 DOUB Y N 25 B5W C11 C10 SING Y N 26 B5W C3 H1 SING N N 27 B5W C3 H2 SING N N 28 B5W C4 H3 SING N N 29 B5W C4 H4 SING N N 30 B5W C5 H5 SING N N 31 B5W C5 H6 SING N N 32 B5W C6 H7 SING N N 33 B5W C6 H8 SING N N 34 B5W C9 H9 SING N N 35 B5W C10 H10 SING N N 36 B5W C11 H11 SING N N 37 B5W C12 H12 SING N N 38 B5W C13 H13 SING N N 39 B5W C14 H14 SING N N 40 B5W C21 H15 SING N N 41 B5W C20 H16 SING N N 42 B5W C19 H17 SING N N 43 B5W C18 H18 SING N N 44 B5W C17 H19 SING N N 45 B5W C1 H20 SING N N 46 B5W N H21 SING N N 47 B5W N H22 SING N N 48 B5W C8 H23 SING N N 49 # 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 B5W InChI InChI 1.03 "InChI=1S/C22H22ClN/c23-22-16-19(13-14-21(22)20-11-5-2-6-12-20)17-24-15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-14,16,24H,7,10,15,17H2/p+1" B5W InChIKey InChI 1.03 IAHQDSBGJLCLQL-UHFFFAOYSA-O B5W SMILES_CANONICAL CACTVS 3.385 "Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3" B5W SMILES CACTVS 3.385 "Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3" B5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCC[NH2+]Cc2ccc(c(c2)Cl)c3ccccc3" B5W SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCC[NH2+]Cc2ccc(c(c2)Cl)c3ccccc3" # 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 B5W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)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 B5W "Create component" 2017-09-19 EBI B5W "Initial release" 2018-02-28 RCSB #