data_SGG # _chem_comp.id SGG _chem_comp.name "[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 Cl2 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-09 _chem_comp.pdbx_modified_date 2020-06-26 _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 402.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SGG _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 6W2X _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 SGG C13 C1 C 0 1 Y N N 204.083 146.299 107.262 5.961 0.866 -0.538 C13 SGG 1 SGG C15 C2 C 0 1 N N N 204.902 141.692 109.007 2.639 -2.839 -0.980 C15 SGG 2 SGG C17 C3 C 0 1 N N S 201.967 141.203 105.283 -1.105 -0.589 -0.134 C17 SGG 3 SGG C20 C4 C 0 1 Y N N 199.024 144.409 105.020 -6.487 -0.045 0.539 C20 SGG 4 SGG C21 C5 C 0 1 Y N N 198.438 144.883 103.860 -6.795 1.114 1.226 C21 SGG 5 SGG C22 C6 C 0 1 Y N N 198.816 146.111 103.347 -7.903 1.857 0.866 C22 SGG 6 SGG C24 C7 C 0 1 Y N N 200.364 146.392 105.155 -8.395 0.283 -0.870 C24 SGG 7 SGG C04 C8 C 0 1 Y N N 205.192 145.478 107.158 5.873 0.002 0.541 C04 SGG 8 SGG C07 C9 C 0 1 Y N N 205.080 144.127 107.430 4.758 -0.802 0.694 C07 SGG 9 SGG C09 C10 C 0 1 Y N N 203.859 143.595 107.803 3.732 -0.743 -0.230 C09 SGG 10 SGG C11 C11 C 0 1 Y N N 202.749 144.416 107.911 3.819 0.118 -1.308 C11 SGG 11 SGG C12 C12 C 0 1 Y N N 202.861 145.768 107.638 4.932 0.923 -1.462 C12 SGG 12 SGG C14 C13 C 0 1 N N S 203.744 142.104 108.102 2.518 -1.620 -0.064 C14 SGG 13 SGG C16 C14 C 0 1 N N N 203.128 142.045 105.802 0.127 -1.406 0.258 C16 SGG 14 SGG C18 C15 C 0 1 N N N 201.156 142.022 104.285 -2.339 -1.158 0.568 C18 SGG 15 SGG C19 C16 C 0 1 N N N 198.608 143.056 105.586 -5.278 -0.856 0.932 C19 SGG 16 SGG C23 C17 C 0 1 Y N N 199.779 146.865 103.994 -8.703 1.441 -0.182 C23 SGG 17 SGG C25 C18 C 0 1 Y N N 199.985 145.164 105.668 -7.290 -0.464 -0.506 C25 SGG 18 SGG N05 N1 N 0 1 N N N 203.806 141.336 106.871 1.312 -0.859 -0.417 N05 SGG 19 SGG O06 O1 O 0 1 N N N 198.645 141.647 103.222 -3.653 1.174 0.190 O06 SGG 20 SGG O08 O2 O 0 1 N N N 199.177 140.382 105.263 -4.053 -0.583 -1.577 O08 SGG 21 SGG O10 O3 O 0 1 N N N 202.467 140.064 104.647 -0.919 0.772 0.258 O10 SGG 22 SGG P03 P1 P 0 1 N N N 199.347 141.700 104.553 -3.828 -0.281 -0.012 P03 SGG 23 SGG CL1 CL1 CL 0 0 N N N 204.233 148.042 106.910 7.356 1.881 -0.727 CL1 SGG 24 SGG CL2 CL2 CL 0 0 N N N 206.767 146.163 106.673 7.163 -0.071 1.701 CL2 SGG 25 SGG H1 H1 H 0 1 N N N 204.861 142.270 109.942 1.760 -3.473 -0.860 H1 SGG 26 SGG H2 H2 H 0 1 N N N 204.824 140.619 109.236 2.709 -2.509 -2.017 H2 SGG 27 SGG H3 H3 H 0 1 N N N 205.855 141.890 108.495 3.533 -3.404 -0.718 H3 SGG 28 SGG H4 H4 H 0 1 N N N 201.320 140.926 106.128 -1.247 -0.640 -1.214 H4 SGG 29 SGG H5 H5 H 0 1 N N N 197.686 144.295 103.355 -6.170 1.439 2.045 H5 SGG 30 SGG H6 H6 H 0 1 N N N 198.359 146.481 102.441 -8.144 2.762 1.403 H6 SGG 31 SGG H7 H7 H 0 1 N N N 201.116 146.980 105.660 -9.022 -0.045 -1.686 H7 SGG 32 SGG H8 H8 H 0 1 N N N 205.946 143.487 107.351 4.689 -1.475 1.535 H8 SGG 33 SGG H9 H9 H 0 1 N N N 201.797 144.002 108.208 3.017 0.163 -2.030 H9 SGG 34 SGG H10 H10 H 0 1 N N N 201.995 146.409 107.718 5.000 1.596 -2.304 H10 SGG 35 SGG H11 H11 H 0 1 N N N 202.794 141.912 108.622 2.448 -1.951 0.973 H11 SGG 36 SGG H12 H12 H 0 1 N N N 203.837 142.236 104.983 0.269 -1.355 1.337 H12 SGG 37 SGG H13 H13 H 0 1 N N N 202.743 143.002 106.184 -0.014 -2.444 -0.042 H13 SGG 38 SGG H14 H14 H 0 1 N N N 201.433 141.732 103.261 -2.430 -2.220 0.339 H14 SGG 39 SGG H15 H15 H 0 1 N N N 201.365 143.092 104.432 -2.237 -1.026 1.646 H15 SGG 40 SGG H16 H16 H 0 1 N N N 197.511 142.973 105.570 -5.090 -0.733 1.998 H16 SGG 41 SGG H17 H17 H 0 1 N N N 198.967 142.965 106.622 -5.460 -1.908 0.714 H17 SGG 42 SGG H18 H18 H 0 1 N N N 200.074 147.823 103.592 -9.570 2.022 -0.463 H18 SGG 43 SGG H19 H19 H 0 1 N N N 200.440 144.795 106.575 -7.052 -1.372 -1.039 H19 SGG 44 SGG H20 H20 H 0 1 N N N 203.364 140.450 107.012 1.180 -0.836 -1.417 H20 SGG 45 SGG H22 H22 H 0 1 N N N 198.663 139.794 104.722 -4.175 -1.520 -1.784 H22 SGG 46 SGG H23 H23 H 0 1 N N N 202.973 139.551 105.266 -0.788 0.893 1.208 H23 SGG 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 SGG O06 P03 DOUB N N 1 SGG C22 C21 DOUB Y N 2 SGG C22 C23 SING Y N 3 SGG C21 C20 SING Y N 4 SGG C23 C24 DOUB Y N 5 SGG C18 P03 SING N N 6 SGG C18 C17 SING N N 7 SGG P03 O08 SING N N 8 SGG P03 C19 SING N N 9 SGG O10 C17 SING N N 10 SGG C20 C19 SING N N 11 SGG C20 C25 DOUB Y N 12 SGG C24 C25 SING Y N 13 SGG C17 C16 SING N N 14 SGG C16 N05 SING N N 15 SGG CL2 C04 SING N N 16 SGG N05 C14 SING N N 17 SGG CL1 C13 SING N N 18 SGG C04 C13 DOUB Y N 19 SGG C04 C07 SING Y N 20 SGG C13 C12 SING Y N 21 SGG C07 C09 DOUB Y N 22 SGG C12 C11 DOUB Y N 23 SGG C09 C11 SING Y N 24 SGG C09 C14 SING N N 25 SGG C14 C15 SING N N 26 SGG C15 H1 SING N N 27 SGG C15 H2 SING N N 28 SGG C15 H3 SING N N 29 SGG C17 H4 SING N N 30 SGG C21 H5 SING N N 31 SGG C22 H6 SING N N 32 SGG C24 H7 SING N N 33 SGG C07 H8 SING N N 34 SGG C11 H9 SING N N 35 SGG C12 H10 SING N N 36 SGG C14 H11 SING N N 37 SGG C16 H12 SING N N 38 SGG C16 H13 SING N N 39 SGG C18 H14 SING N N 40 SGG C18 H15 SING N N 41 SGG C19 H16 SING N N 42 SGG C19 H17 SING N N 43 SGG C23 H18 SING N N 44 SGG C25 H19 SING N N 45 SGG N05 H20 SING N N 46 SGG O08 H22 SING N N 47 SGG O10 H23 SING N N 48 # # 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 SGG InChI InChI 1.03 "InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1" SGG InChIKey InChI 1.03 ZODSPDOOCZZEIM-BBRMVZONSA-N SGG SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC[C@H](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2" SGG SMILES CACTVS 3.385 "C[CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2" SGG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(Cc2ccccc2)O)O" SGG SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(Cc2ccccc2)O)O" # _pdbx_chem_comp_identifier.comp_id SGG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SGG "Create component" 2020-03-09 RCSB SGG "Initial release" 2020-07-01 RCSB ##