data_34F # _chem_comp.id 34F _chem_comp.name "(1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 Cl2 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-08 _chem_comp.pdbx_modified_date 2011-06-24 _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 328.086 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34F _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 ? _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 34F C1 C1 C 0 1 N N N 40.434 10.112 24.900 3.388 -2.608 0.659 C1 34F 1 34F N1 N1 N 0 1 N N N 41.538 10.011 25.520 3.297 -1.987 -0.533 N1 34F 2 34F O1 O1 O 0 1 N N N 39.389 9.666 25.362 4.373 -3.262 0.929 O1 34F 3 34F CL1 CL1 CL 0 0 N N N 44.717 12.228 20.094 -3.897 -0.383 -1.728 CL1 34F 4 34F C2 C2 C 0 1 N N N 42.753 10.611 24.974 2.106 -1.198 -0.859 C2 34F 5 34F O2 O2 O 0 1 N N N 41.611 9.339 26.731 4.352 -2.098 -1.471 O2 34F 6 34F CL2 CL2 CL 0 0 N N N 41.748 11.798 18.752 -4.186 -1.580 1.141 CL2 34F 7 34F C3 C3 C 0 1 N N N 43.786 9.493 24.761 2.148 0.127 -0.095 C3 34F 8 34F C4 C4 C 0 1 N N S 43.423 8.531 23.637 0.974 1.005 -0.531 C4 34F 9 34F C6 C6 C 0 1 Y N N 43.048 9.338 22.417 -0.320 0.357 -0.113 C6 34F 10 34F C7 C7 C 0 1 Y N N 43.932 10.284 21.869 -1.379 0.293 -0.999 C7 34F 11 34F C8 C8 C 0 1 Y N N 43.546 11.039 20.756 -2.567 -0.303 -0.615 C8 34F 12 34F C9 C9 C 0 1 Y N N 42.269 10.853 20.187 -2.695 -0.833 0.657 C9 34F 13 34F C10 C10 C 0 1 Y N N 41.379 9.913 20.736 -1.635 -0.767 1.543 C10 34F 14 34F C11 C11 C 0 1 Y N N 41.770 9.161 21.851 -0.447 -0.177 1.156 C11 34F 15 34F PA1 PA1 P 0 1 N N N 44.586 7.432 23.359 1.115 2.644 0.255 PA1 34F 16 34F OP1 OP1 O 0 1 N N N 43.964 6.487 22.359 2.431 3.391 -0.295 OP1 34F 17 34F OP2 OP2 O 0 1 N N N 44.839 6.795 24.706 -0.187 3.522 -0.098 OP2 34F 18 34F OP3 OP3 O 0 1 N N N 45.792 8.141 22.810 1.218 2.480 1.722 OP3 34F 19 34F H1 H1 H 0 1 N N N 40.415 10.604 23.939 2.585 -2.520 1.377 H1 34F 20 34F H2 H2 H 0 1 N N N 42.530 11.102 24.015 2.085 -0.999 -1.930 H2 34F 21 34F H2A H2A H 0 1 N N N 43.149 11.366 25.669 1.213 -1.753 -0.574 H2A 34F 22 34F HO2 HO2 H 0 1 N N N 41.628 8.402 26.573 4.196 -1.618 -2.297 HO2 34F 23 34F H3 H3 H 0 1 N N N 44.750 9.961 24.512 2.078 -0.068 0.975 H3 34F 24 34F H3A H3A H 0 1 N N N 43.825 8.906 25.690 3.086 0.641 -0.309 H3A 34F 25 34F H4 H4 H 0 1 N N N 42.553 7.928 23.934 0.989 1.120 -1.615 H4 34F 26 34F H7 H7 H 0 1 N N N 44.909 10.428 22.307 -1.278 0.707 -1.991 H7 34F 27 34F H10 H10 H 0 1 N N N 40.401 9.772 20.301 -1.734 -1.181 2.536 H10 34F 28 34F H11 H11 H 0 1 N N N 41.088 8.441 22.279 0.382 -0.130 1.847 H11 34F 29 34F HP1 HP1 H 0 1 N N N 43.833 6.939 21.534 3.261 2.958 -0.052 HP1 34F 30 34F HP2 HP2 H 0 1 N N N 44.892 5.852 24.606 -1.018 3.132 0.205 HP2 34F 31 # 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 34F C1 N1 SING N N 1 34F C1 O1 DOUB N N 2 34F N1 C2 SING N N 3 34F N1 O2 SING N N 4 34F CL1 C8 SING N N 5 34F C2 C3 SING N N 6 34F CL2 C9 SING N N 7 34F C3 C4 SING N N 8 34F C4 C6 SING N N 9 34F C4 PA1 SING N N 10 34F C6 C7 DOUB Y N 11 34F C6 C11 SING Y N 12 34F C7 C8 SING Y N 13 34F C8 C9 DOUB Y N 14 34F C9 C10 SING Y N 15 34F C10 C11 DOUB Y N 16 34F PA1 OP1 SING N N 17 34F PA1 OP2 SING N N 18 34F PA1 OP3 DOUB N N 19 34F C1 H1 SING N N 20 34F C2 H2 SING N N 21 34F C2 H2A SING N N 22 34F O2 HO2 SING N N 23 34F C3 H3 SING N N 24 34F C3 H3A SING N N 25 34F C4 H4 SING N N 26 34F C7 H7 SING N N 27 34F C10 H10 SING N N 28 34F C11 H11 SING N N 29 34F OP1 HP1 SING N N 30 34F OP2 HP2 SING N N 31 # 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 34F SMILES_CANONICAL CACTVS 3.352 "ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O" 34F SMILES CACTVS 3.352 "ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O" 34F SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1[C@H](CCN(C=O)O)P(=O)(O)O)Cl)Cl" 34F SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C(CCN(C=O)O)P(=O)(O)O)Cl)Cl" 34F InChI InChI 1.03 "InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)/t10-/m0/s1" 34F InChIKey InChI 1.03 AJGPMMOCRYQLNY-JTQLQIEISA-N # 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 34F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1S)-1-(3,4-dichlorophenyl)-3-(hydroxy-methanoyl-amino)propyl]phosphonic 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 34F "Create component" 2010-12-08 EBI 34F "Modify aromatic_flag" 2011-06-04 RCSB 34F "Modify descriptor" 2011-06-04 RCSB #