data_FM6 # _chem_comp.id FM6 _chem_comp.name "[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)amino]propyl]phosphonic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 Cl2 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-30 _chem_comp.pdbx_modified_date 2021-03-13 _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 404.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FM6 _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 3ZHX _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 FM6 C7 C7 C 0 1 Y N N 22.221 22.020 -18.535 -2.863 -0.161 -0.979 C7 FM6 1 FM6 C8 C8 C 0 1 Y N N 21.868 22.769 -19.657 -3.899 -0.981 -0.571 C8 FM6 2 FM6 CL1 CL1 CL 0 0 N N N 23.087 23.795 -20.341 -5.130 -1.454 -1.700 CL1 FM6 3 FM6 C9 C9 C 0 1 Y N N 20.562 22.669 -20.181 -3.954 -1.426 0.739 C9 FM6 4 FM6 CL2 CL2 CL 0 0 N N N 20.037 23.566 -21.566 -5.253 -2.456 1.253 CL2 FM6 5 FM6 C10 C10 C 0 1 Y N N 19.624 21.824 -19.587 -2.972 -1.049 1.638 C10 FM6 6 FM6 C11 C11 C 0 1 Y N N 19.982 21.082 -18.466 -1.937 -0.230 1.228 C11 FM6 7 FM6 C6 C6 C 0 1 Y N N 21.279 21.172 -17.954 -1.883 0.214 -0.080 C6 FM6 8 FM6 C4 C4 C 0 1 N N S 21.612 20.367 -16.696 -0.754 1.108 -0.525 C4 FM6 9 FM6 PA1 PA1 P 0 1 N N N 22.777 18.989 -17.008 -1.020 2.792 0.121 PA1 FM6 10 FM6 OP1 OP1 O 0 1 N N N 23.002 18.250 -15.705 -0.902 2.775 1.726 OP1 FM6 11 FM6 OP3 OP3 O 0 1 N N N 22.150 18.065 -18.026 0.093 3.782 -0.489 OP3 FM6 12 FM6 OP2 OP2 O 0 1 N N N 24.103 19.495 -17.515 -2.368 3.263 -0.270 OP2 FM6 13 FM6 C3 C3 C 0 1 N N N 22.084 21.355 -15.612 0.571 0.560 0.009 C3 FM6 14 FM6 C2 C2 C 0 1 N N N 20.985 22.424 -15.311 1.729 1.388 -0.553 C2 FM6 15 FM6 N1 N1 N 0 1 N N N 19.723 21.708 -15.013 3.001 0.781 -0.156 N1 FM6 16 FM6 O2 O2 O 0 1 N N N 19.869 20.627 -14.220 3.780 1.375 0.867 O2 FM6 17 FM6 C1 C1 C 0 1 N N N 18.479 21.994 -15.453 3.431 -0.343 -0.764 C1 FM6 18 FM6 O1 O1 O 0 1 N N N 17.505 21.313 -15.147 2.789 -0.823 -1.677 O1 FM6 19 FM6 C12 C12 C 0 1 Y N N 18.219 23.231 -16.327 4.682 -0.992 -0.319 C12 FM6 20 FM6 C17 C17 C 0 1 Y N N 18.672 24.493 -15.915 4.778 -2.384 -0.290 C17 FM6 21 FM6 C16 C16 C 0 1 Y N N 18.412 25.621 -16.697 5.949 -2.983 0.125 C16 FM6 22 FM6 C15 C15 C 0 1 Y N N 17.665 25.488 -17.871 7.027 -2.207 0.513 C15 FM6 23 FM6 C14 C14 C 0 1 Y N N 17.191 24.237 -18.268 6.939 -0.827 0.487 C14 FM6 24 FM6 C13 C13 C 0 1 Y N N 17.454 23.109 -17.490 5.775 -0.215 0.068 C13 FM6 25 FM6 H7 H7 H 0 1 N N N 23.215 22.096 -18.120 -2.817 0.183 -2.002 H7 FM6 26 FM6 H10 H10 H 0 1 N N N 18.627 21.746 -19.995 -3.014 -1.395 2.660 H10 FM6 27 FM6 H11 H11 H 0 1 N N N 19.258 20.437 -17.992 -1.171 0.064 1.931 H11 FM6 28 FM6 H4 H4 H 0 1 N N N 20.688 19.887 -16.341 -0.722 1.137 -1.615 H4 FM6 29 FM6 H31C H31C H 0 0 N N N 22.306 20.798 -14.690 0.577 0.620 1.097 H31C FM6 30 FM6 H32C H32C H 0 0 N N N 22.995 21.864 -15.961 0.685 -0.479 -0.299 H32C FM6 31 FM6 HP1 HP1 H 0 1 N N N 23.927 18.264 -15.488 -1.499 2.149 2.158 HP1 FM6 32 FM6 HP3 HP3 H 0 1 N N N 22.721 17.991 -18.781 0.080 3.842 -1.454 HP3 FM6 33 FM6 H21C H21C H 0 0 N N N 21.283 23.033 -14.445 1.662 1.414 -1.641 H21C FM6 34 FM6 H22C H22C H 0 0 N N N 20.847 23.075 -16.187 1.673 2.404 -0.162 H22C FM6 35 FM6 H17 H17 H 0 1 N N N 19.223 24.593 -14.991 3.938 -2.991 -0.592 H17 FM6 36 FM6 H13 H13 H 0 1 N N N 17.068 22.145 -17.786 5.709 0.863 0.044 H13 FM6 37 FM6 H16 H16 H 0 1 N N N 18.785 26.589 -16.397 6.025 -4.060 0.148 H16 FM6 38 FM6 H15 H15 H 0 1 N N N 17.453 26.358 -18.474 7.942 -2.681 0.839 H15 FM6 39 FM6 H14 H14 H 0 1 N N N 16.619 24.142 -19.179 7.784 -0.227 0.791 H14 FM6 40 FM6 H2O H2O H 0 1 N N N 19.023 20.215 -14.086 4.559 0.859 1.117 H2O FM6 41 # # 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 FM6 C7 C8 SING Y N 1 FM6 C7 C6 DOUB Y N 2 FM6 C8 CL1 SING N N 3 FM6 C8 C9 DOUB Y N 4 FM6 C9 CL2 SING N N 5 FM6 C9 C10 SING Y N 6 FM6 C10 C11 DOUB Y N 7 FM6 C11 C6 SING Y N 8 FM6 C6 C4 SING N N 9 FM6 C4 PA1 SING N N 10 FM6 C4 C3 SING N N 11 FM6 PA1 OP1 SING N N 12 FM6 PA1 OP3 SING N N 13 FM6 PA1 OP2 DOUB N N 14 FM6 C3 C2 SING N N 15 FM6 C2 N1 SING N N 16 FM6 N1 O2 SING N N 17 FM6 N1 C1 SING N N 18 FM6 C1 O1 DOUB N N 19 FM6 C1 C12 SING N N 20 FM6 C12 C17 SING Y N 21 FM6 C12 C13 DOUB Y N 22 FM6 C17 C16 DOUB Y N 23 FM6 C16 C15 SING Y N 24 FM6 C15 C14 DOUB Y N 25 FM6 C14 C13 SING Y N 26 FM6 O2 H2O SING N N 27 FM6 C7 H7 SING N N 28 FM6 C10 H10 SING N N 29 FM6 C11 H11 SING N N 30 FM6 C4 H4 SING N N 31 FM6 C3 H31C SING N N 32 FM6 C3 H32C SING N N 33 FM6 OP1 HP1 SING N N 34 FM6 OP3 HP3 SING N N 35 FM6 C2 H21C SING N N 36 FM6 C2 H22C SING N N 37 FM6 C17 H17 SING N N 38 FM6 C13 H13 SING N N 39 FM6 C16 H16 SING N N 40 FM6 C15 H15 SING N N 41 FM6 C14 H14 SING N N 42 # # 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 FM6 SMILES ACDLabs 12.01 "Clc1ccc(cc1Cl)C(CCN(O)C(=O)c2ccccc2)P(=O)(O)O" FM6 InChI InChI 1.03 "InChI=1S/C16H16Cl2NO5P/c17-13-7-6-12(10-14(13)18)15(25(22,23)24)8-9-19(21)16(20)11-4-2-1-3-5-11/h1-7,10,15,21H,8-9H2,(H2,22,23,24)/t15-/m0/s1" FM6 InChIKey InChI 1.03 ZQCVCGYWPNFEAH-HNNXBMFYSA-N FM6 SMILES_CANONICAL CACTVS 3.385 "ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2" FM6 SMILES CACTVS 3.385 "ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2" FM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O" FM6 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O" # # 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 FM6 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1S)-3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid" FM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)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 FM6 "Create component" 2012-12-30 EBI FM6 "Initial release" 2013-10-09 RCSB FM6 "Modify descriptor" 2014-09-05 RCSB FM6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FM6 _pdbx_chem_comp_synonyms.name "[3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##