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 #