data_FM5 # _chem_comp.id FM5 _chem_comp.name "3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 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 2011-06-04 _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 342.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FM5 _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 2Y1G _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 FM5 CL2 CL2 CL 0 0 N N N 8.179 -3.939 3.897 -5.060 1.072 0.592 CL2 FM5 1 FM5 C9 C9 C 0 1 Y N N 9.836 -4.080 3.218 -3.412 0.526 0.639 C9 FM5 2 FM5 C10 C10 C 0 1 Y N N 10.083 -4.988 2.169 -2.900 -0.028 1.799 C10 FM5 3 FM5 C11 C11 C 0 1 Y N N 11.377 -5.105 1.635 -1.588 -0.462 1.836 C11 FM5 4 FM5 C8 C8 C 0 1 Y N N 10.875 -3.291 3.742 -2.612 0.640 -0.485 C8 FM5 5 FM5 CL1 CL1 CL 0 0 N N N 10.551 -2.131 5.090 -3.255 1.329 -1.942 CL1 FM5 6 FM5 C7 C7 C 0 1 Y N N 12.166 -3.415 3.203 -1.299 0.205 -0.445 C7 FM5 7 FM5 C6 C6 C 0 1 Y N N 12.426 -4.313 2.146 -0.787 -0.342 0.716 C6 FM5 8 FM5 C4 C4 C 0 1 N N S 13.772 -4.197 1.405 0.643 -0.815 0.758 C4 FM5 9 FM5 PA1 PA1 P 0 1 N N N 14.615 -5.809 1.335 0.791 -2.387 -0.154 P FM5 10 FM5 OP1 OP1 O 0 1 N N N 14.894 -6.126 2.775 0.472 -2.135 -1.712 OP1 FM5 11 FM5 OP2 OP2 O 0 1 N N N 15.872 -5.610 0.536 2.288 -2.959 0.002 OP2 FM5 12 FM5 OP3 OP3 O 0 1 N N N 13.674 -6.788 0.705 -0.172 -3.368 0.395 OP3 FM5 13 FM5 C3 C3 C 0 1 N N N 13.646 -3.567 0.012 1.547 0.236 0.112 C3 FM5 14 FM5 C2 C2 C 0 1 N N N 12.967 -2.192 0.022 3.011 -0.167 0.297 C2 FM5 15 FM5 N1 N1 N 0 1 N N N 13.816 -1.220 0.726 3.879 0.908 -0.189 N1 FM5 16 FM5 O2 O2 O 0 1 N N N 15.136 -1.099 0.277 4.556 0.769 -1.425 O2 FM5 17 FM5 C1 C1 C 0 1 N N N 13.436 -0.396 1.726 4.034 2.031 0.541 C1 FM5 18 FM5 O1 O1 O 0 1 N N N 14.247 0.164 2.450 3.455 2.151 1.599 O1 FM5 19 FM5 C5 C5 C 0 1 N N N 11.964 -0.145 1.917 4.927 3.137 0.041 C5 FM5 20 FM5 H10 H10 H 0 1 N N N 9.279 -5.593 1.776 -3.525 -0.121 2.675 H10 FM5 21 FM5 H11 H11 H 0 1 N N N 11.569 -5.802 0.833 -1.189 -0.894 2.742 H11 FM5 22 FM5 H7 H7 H 0 1 N N N 12.970 -2.815 3.603 -0.675 0.294 -1.322 H7 FM5 23 FM5 H4 H4 H 0 1 N N N 14.393 -3.504 1.992 0.945 -0.966 1.795 H4 FM5 24 FM5 H31C H31C H 0 0 N N N 14.658 -3.447 -0.402 1.321 0.306 -0.952 H31C FM5 25 FM5 H32C H32C H 0 0 N N N 13.017 -4.237 -0.593 1.375 1.204 0.585 H32C FM5 26 FM5 HP1 HP1 H 0 1 N N N 14.953 -7.068 2.887 -0.445 -1.886 -1.890 HP1 FM5 27 FM5 HP2 HP2 H 0 1 N N N 15.657 -5.568 -0.388 2.549 -3.134 0.917 HP2 FM5 28 FM5 H21C H21C H 0 0 N N N 12.810 -1.856 -1.014 3.209 -0.344 1.354 H21C FM5 29 FM5 H22C H22C H 0 0 N N N 11.999 -2.269 0.539 3.211 -1.078 -0.268 H22C FM5 30 FM5 H51C H51C H 0 0 N N N 11.738 -0.084 2.992 4.343 3.830 -0.565 H51C FM5 31 FM5 H52C H52C H 0 0 N N N 11.687 0.802 1.430 5.356 3.670 0.890 H52C FM5 32 FM5 H53C H53C H 0 0 N N N 11.391 -0.970 1.469 5.729 2.712 -0.563 H53C FM5 33 FM5 HO2C HO2 H 0 0 N N N 15.147 -1.072 -0.673 5.104 1.529 -1.662 HO2 FM5 34 # 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 FM5 CL2 C9 SING N N 1 FM5 C9 C10 SING Y N 2 FM5 C9 C8 DOUB Y N 3 FM5 C10 C11 DOUB Y N 4 FM5 C11 C6 SING Y N 5 FM5 C8 CL1 SING N N 6 FM5 C8 C7 SING Y N 7 FM5 C7 C6 DOUB Y N 8 FM5 C6 C4 SING N N 9 FM5 C4 PA1 SING N N 10 FM5 C4 C3 SING N N 11 FM5 PA1 OP1 SING N N 12 FM5 PA1 OP2 SING N N 13 FM5 PA1 OP3 DOUB N N 14 FM5 C3 C2 SING N N 15 FM5 C2 N1 SING N N 16 FM5 N1 O2 SING N N 17 FM5 N1 C1 SING N N 18 FM5 C1 O1 DOUB N N 19 FM5 C1 C5 SING N N 20 FM5 C10 H10 SING N N 21 FM5 C11 H11 SING N N 22 FM5 C7 H7 SING N N 23 FM5 C4 H4 SING N N 24 FM5 C3 H31C SING N N 25 FM5 C3 H32C SING N N 26 FM5 OP1 HP1 SING N N 27 FM5 OP2 HP2 SING N N 28 FM5 C2 H21C SING N N 29 FM5 C2 H22C SING N N 30 FM5 C5 H51C SING N N 31 FM5 C5 H52C SING N N 32 FM5 C5 H53C SING N N 33 FM5 O2 HO2C SING N N 34 # 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 FM5 SMILES_CANONICAL CACTVS 3.352 "CC(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O" FM5 SMILES CACTVS 3.352 "CC(=O)N(O)CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O" FM5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)N(CC[C@@H](c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O" FM5 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)N(CCC(c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O" FM5 InChI InChI 1.03 "InChI=1S/C11H14Cl2NO5P/c1-7(15)14(16)5-4-11(20(17,18)19)8-2-3-9(12)10(13)6-8/h2-3,6,11,16H,4-5H2,1H3,(H2,17,18,19)/t11-/m0/s1" FM5 InChIKey InChI 1.03 ABGCTQYLJZGMBM-NSHDSACASA-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 FM5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1S)-1-(3,4-dichlorophenyl)-3-(ethanoyl-hydroxy-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 FM5 "Create component" 2010-12-08 EBI FM5 "Modify aromatic_flag" 2011-06-04 RCSB FM5 "Modify descriptor" 2011-06-04 RCSB #