data_551 # _chem_comp.id 551 _chem_comp.name "methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-27 _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 374.861 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 551 _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 5CU2 _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 551 C1 C1 C 0 1 N N N 8.788 130.540 358.748 -8.591 0.622 -0.332 C1 551 1 551 O2 O1 O 0 1 N N N 6.573 131.686 357.613 -6.592 -0.906 0.472 O2 551 2 551 C3 C2 C 0 1 N N N 7.626 132.312 357.546 -6.200 0.083 -0.110 C3 551 3 551 C5 C3 C 0 1 N N N 6.338 134.954 355.657 -2.494 -0.216 -0.075 C5 551 4 551 C6 C4 C 0 1 N N N 5.956 135.526 354.313 -1.488 -1.232 0.471 C6 551 5 551 C7 C5 C 0 1 N N N 4.730 137.304 353.204 0.872 -1.735 0.673 C7 551 6 551 C8 C6 C 0 1 Y N N 4.470 138.789 353.145 2.256 -1.242 0.339 C8 551 7 551 C9 C7 C 0 1 Y N N 3.192 139.279 352.944 2.849 -1.609 -0.856 C9 551 8 551 C10 C8 C 0 1 Y N N 2.951 140.638 352.860 4.116 -1.160 -1.168 C10 551 9 551 C11 C9 C 0 1 Y N N 3.993 141.556 352.971 4.800 -0.336 -0.277 C11 551 10 551 C12 C10 C 0 1 Y N N 5.276 141.051 353.167 4.198 0.031 0.927 C12 551 11 551 C14 C11 C 0 1 Y N N 3.671 143.008 352.878 6.163 0.149 -0.607 C14 551 12 551 C15 C12 C 0 1 Y N N 2.600 143.454 352.108 7.140 -0.748 -1.031 C15 551 13 551 C17 C13 C 0 1 Y N N 3.055 145.725 352.712 8.706 1.054 -1.222 C17 551 14 551 C18 C14 C 0 1 Y N N 4.116 145.303 353.479 7.737 1.950 -0.806 C18 551 15 551 C19 C15 C 0 1 Y N N 4.424 143.957 353.564 6.468 1.504 -0.498 C19 551 16 551 CL CL1 CL 0 0 N N N 6.637 142.122 353.240 5.042 1.058 2.043 CL 551 17 551 C16 C16 C 0 1 Y N N 2.297 144.801 352.028 8.406 -0.292 -1.337 C16 551 18 551 C13 C17 C 0 1 Y N N 5.513 139.695 353.264 2.927 -0.420 1.226 C13 551 19 551 N1 N1 N 0 1 N N N 5.451 136.895 354.409 -0.123 -0.783 0.163 N1 551 20 551 C4 C18 C 0 1 N N N 6.909 133.557 355.568 -3.915 -0.684 0.246 C4 551 21 551 N N2 N 0 1 N N N 7.833 133.276 356.656 -4.879 0.288 -0.277 N 551 22 551 C2 C19 C 0 1 N N N 8.772 132.023 358.489 -7.192 1.083 -0.648 C2 551 23 551 O1 O2 O 0 1 N N N 7.944 129.935 359.347 -8.766 -0.412 0.268 O1 551 24 551 O O3 O 0 1 N N N 9.867 129.976 358.225 -9.644 1.363 -0.712 O 551 25 551 C C20 C 0 1 N N N 9.705 128.626 357.732 -10.962 0.862 -0.369 C 551 26 551 H1 H1 H 0 1 N N N 7.091 135.611 356.116 -2.318 0.755 0.388 H1 551 27 551 H2 H2 H 0 1 N N N 5.441 134.925 356.293 -2.375 -0.131 -1.155 H2 551 28 551 H3 H3 H 0 1 N N N 5.174 134.892 353.869 -1.607 -1.317 1.551 H3 551 29 551 H4 H4 H 0 1 N N N 6.844 135.522 353.663 -1.664 -2.203 0.008 H4 551 30 551 H5 H5 H 0 1 N N N 3.764 136.778 353.179 0.712 -2.710 0.212 H5 551 31 551 H6 H6 H 0 1 N N N 5.326 137.018 352.325 0.769 -1.824 1.755 H6 551 32 551 H7 H7 H 0 1 N N N 2.368 138.588 352.851 2.318 -2.248 -1.546 H7 551 33 551 H8 H8 H 0 1 N N N 1.942 140.992 352.706 4.577 -1.448 -2.101 H8 551 34 551 H9 H9 H 0 1 N N N 1.998 142.739 351.566 6.908 -1.799 -1.121 H9 551 35 551 H10 H10 H 0 1 N N N 2.817 146.777 352.647 9.698 1.407 -1.462 H10 551 36 551 H11 H11 H 0 1 N N N 4.711 146.026 354.017 7.975 3.000 -0.722 H11 551 37 551 H12 H12 H 0 1 N N N 5.259 143.638 354.170 5.713 2.205 -0.174 H12 551 38 551 H13 H13 H 0 1 N N N 1.462 145.130 351.427 9.165 -0.987 -1.666 H13 551 39 551 H14 H14 H 0 1 N N N 6.518 139.337 353.434 2.458 -0.133 2.155 H14 551 40 551 H15 H15 H 0 1 N N N 6.224 137.514 354.548 0.043 0.144 0.526 H15 551 41 551 H17 H17 H 0 1 N N N 6.082 132.832 355.608 -4.091 -1.655 -0.217 H17 551 42 551 H18 H18 H 0 1 N N N 7.443 133.452 354.612 -4.035 -0.769 1.326 H18 551 43 551 H19 H19 H 0 1 N N N 8.660 133.833 356.737 -4.566 1.079 -0.742 H19 551 44 551 H20 H20 H 0 1 N N N 9.722 132.334 358.030 -7.072 1.168 -1.728 H20 551 45 551 H21 H21 H 0 1 N N N 8.626 132.567 359.434 -7.016 2.054 -0.185 H21 551 46 551 H22 H22 H 0 1 N N N 10.661 128.267 357.324 -11.110 -0.115 -0.829 H22 551 47 551 H23 H23 H 0 1 N N N 9.388 127.970 358.556 -11.045 0.769 0.714 H23 551 48 551 H24 H24 H 0 1 N N N 8.942 128.614 356.940 -11.721 1.554 -0.733 H24 551 49 # 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 551 C16 C15 DOUB Y N 1 551 C16 C17 SING Y N 2 551 C15 C14 SING Y N 3 551 C17 C18 DOUB Y N 4 551 C10 C9 DOUB Y N 5 551 C10 C11 SING Y N 6 551 C14 C11 SING N N 7 551 C14 C19 DOUB Y N 8 551 C9 C8 SING Y N 9 551 C11 C12 DOUB Y N 10 551 C8 C7 SING N N 11 551 C8 C13 DOUB Y N 12 551 C12 CL SING N N 13 551 C12 C13 SING Y N 14 551 C7 N1 SING N N 15 551 C18 C19 SING Y N 16 551 C6 N1 SING N N 17 551 C6 C5 SING N N 18 551 C4 C5 SING N N 19 551 C4 N SING N N 20 551 N C3 SING N N 21 551 C3 O2 DOUB N N 22 551 C3 C2 SING N N 23 551 C O SING N N 24 551 O C1 SING N N 25 551 C2 C1 SING N N 26 551 C1 O1 DOUB N N 27 551 C5 H1 SING N N 28 551 C5 H2 SING N N 29 551 C6 H3 SING N N 30 551 C6 H4 SING N N 31 551 C7 H5 SING N N 32 551 C7 H6 SING N N 33 551 C9 H7 SING N N 34 551 C10 H8 SING N N 35 551 C15 H9 SING N N 36 551 C17 H10 SING N N 37 551 C18 H11 SING N N 38 551 C19 H12 SING N N 39 551 C16 H13 SING N N 40 551 C13 H14 SING N N 41 551 N1 H15 SING N N 42 551 C4 H17 SING N N 43 551 C4 H18 SING N N 44 551 N H19 SING N N 45 551 C2 H20 SING N N 46 551 C2 H21 SING N N 47 551 C H22 SING N N 48 551 C H23 SING N N 49 551 C H24 SING N N 50 # 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 551 SMILES ACDLabs 12.01 "C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC" 551 InChI InChI 1.03 "InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)" 551 InChIKey InChI 1.03 MTDVIYKGVPWNHL-UHFFFAOYSA-N 551 SMILES_CANONICAL CACTVS 3.385 "COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2" 551 SMILES CACTVS 3.385 "COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2" 551 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2" 551 SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)CC(=O)NCCCNCc1ccc(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 551 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate" 551 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 551 "Create component" 2015-07-27 EBI 551 "Initial release" 2016-11-30 RCSB #