data_Y07 # _chem_comp.id Y07 _chem_comp.name "[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl F3 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 2012-02-01 _chem_comp.pdbx_modified_date 2013-07-26 _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 409.681 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y07 _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 4DHP _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 Y07 OAI OAI O 0 1 N N N 21.525 13.149 -11.813 4.053 -1.701 1.971 OAI Y07 1 Y07 PAG PAG P 0 1 N N N 21.843 13.618 -10.344 4.069 -1.656 0.491 PAG Y07 2 Y07 OAJ OAJ O 0 1 N N N 20.824 14.778 -9.902 5.190 -2.669 -0.064 OAJ Y07 3 Y07 OAH OAH O 0 1 N N N 21.747 12.510 -9.332 2.625 -2.091 -0.074 OAH Y07 4 Y07 CAC CAC C 0 1 Y N N 23.497 14.388 -10.395 4.451 0.030 -0.058 CAC Y07 5 Y07 CAD CAD C 0 1 Y N N 23.614 15.768 -10.212 5.763 0.409 -0.264 CAD Y07 6 Y07 CAE CAE C 0 1 Y N N 24.894 16.337 -10.256 6.055 1.694 -0.683 CAE Y07 7 Y07 CAF CAF C 0 1 Y N N 26.027 15.533 -10.485 5.036 2.602 -0.898 CAF Y07 8 Y07 CAA CAA C 0 1 Y N N 25.891 14.144 -10.683 3.721 2.228 -0.693 CAA Y07 9 Y07 CAB CAB C 0 1 Y N N 24.600 13.580 -10.631 3.425 0.938 -0.279 CAB Y07 10 Y07 OAK OAK O 0 1 N N N 24.374 12.236 -10.826 2.133 0.567 -0.077 OAK Y07 11 Y07 CAL CAL C 0 1 N N N 25.248 11.250 -10.214 1.130 1.557 -0.312 CAL Y07 12 Y07 CAM CAM C 0 1 N N N 24.474 10.044 -9.616 -0.230 0.969 -0.039 CAM Y07 13 Y07 OAO OAO O 0 1 N N N 25.115 9.018 -9.397 -0.331 -0.185 0.321 OAO Y07 14 Y07 NAN NAN N 0 1 N N N 23.164 10.132 -9.362 -1.335 1.725 -0.194 NAN Y07 15 Y07 CAP CAP C 0 1 Y N N 22.486 9.136 -8.754 -2.603 1.148 -0.054 CAP Y07 16 Y07 CAU CAU C 0 1 Y N N 22.414 9.163 -7.364 -2.776 -0.212 -0.268 CAU Y07 17 Y07 CAQ CAQ C 0 1 Y N N 21.731 8.184 -6.648 -4.028 -0.778 -0.129 CAQ Y07 18 Y07 CAW CAW C 0 1 N N N 21.687 8.264 -5.111 -4.217 -2.255 -0.361 CAW Y07 19 Y07 FAY FAY F 0 1 N N N 21.108 7.191 -4.574 -3.285 -2.702 -1.304 FAY Y07 20 Y07 FAZ FAZ F 0 1 N N N 20.983 9.330 -4.768 -4.028 -2.944 0.842 FAZ Y07 21 Y07 FAX FAX F 0 1 N N N 22.919 8.400 -4.641 -5.511 -2.492 -0.835 FAX Y07 22 Y07 CAR CAR C 0 1 Y N N 21.111 7.150 -7.335 -5.109 0.009 0.224 CAR Y07 23 Y07 CAS CAS C 0 1 Y N N 21.157 7.117 -8.726 -4.941 1.364 0.439 CAS Y07 24 Y07 CAT CAT C 0 1 Y N N 21.842 8.101 -9.432 -3.690 1.936 0.306 CAT Y07 25 Y07 CL1 CL1 CL 0 0 N N N 21.878 8.011 -11.154 -3.477 3.637 0.581 CL1 Y07 26 Y07 H1 H1 H 0 1 N N N 20.222 14.960 -10.614 5.049 -3.591 0.192 H1 Y07 27 Y07 H2 H2 H 0 1 N N N 21.505 11.702 -9.769 2.563 -2.084 -1.039 H2 Y07 28 Y07 H3 H3 H 0 1 N N N 22.741 16.380 -10.041 6.562 -0.299 -0.096 H3 Y07 29 Y07 H4 H4 H 0 1 N N N 25.012 17.401 -10.113 7.082 1.989 -0.842 H4 Y07 30 Y07 H5 H5 H 0 1 N N N 27.008 15.984 -10.509 5.266 3.605 -1.225 H5 Y07 31 Y07 H6 H6 H 0 1 N N N 26.756 13.526 -10.870 2.924 2.936 -0.866 H6 Y07 32 Y07 H7 H7 H 0 1 N N N 25.944 10.876 -10.979 1.298 2.407 0.350 H7 Y07 33 Y07 H8 H8 H 0 1 N N N 25.816 11.737 -9.408 1.182 1.888 -1.349 H8 Y07 34 Y07 H9 H9 H 0 1 N N N 22.672 10.960 -9.631 -1.251 2.668 -0.404 H9 Y07 35 Y07 H10 H10 H 0 1 N N N 22.901 9.964 -6.827 -1.933 -0.828 -0.544 H10 Y07 36 Y07 H11 H11 H 0 1 N N N 20.594 6.373 -6.792 -6.087 -0.437 0.333 H11 Y07 37 Y07 H12 H12 H 0 1 N N N 20.658 6.322 -9.261 -5.787 1.976 0.714 H12 Y07 38 # 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 Y07 OAI PAG DOUB N N 1 Y07 CL1 CAT SING N N 2 Y07 OAK CAB SING N N 3 Y07 OAK CAL SING N N 4 Y07 CAA CAB DOUB Y N 5 Y07 CAA CAF SING Y N 6 Y07 CAB CAC SING Y N 7 Y07 CAF CAE DOUB Y N 8 Y07 CAC PAG SING N N 9 Y07 CAC CAD DOUB Y N 10 Y07 PAG OAJ SING N N 11 Y07 PAG OAH SING N N 12 Y07 CAE CAD SING Y N 13 Y07 CAL CAM SING N N 14 Y07 CAM OAO DOUB N N 15 Y07 CAM NAN SING N N 16 Y07 CAT CAP DOUB Y N 17 Y07 CAT CAS SING Y N 18 Y07 NAN CAP SING N N 19 Y07 CAP CAU SING Y N 20 Y07 CAS CAR DOUB Y N 21 Y07 CAU CAQ DOUB Y N 22 Y07 CAR CAQ SING Y N 23 Y07 CAQ CAW SING N N 24 Y07 CAW FAZ SING N N 25 Y07 CAW FAX SING N N 26 Y07 CAW FAY SING N N 27 Y07 OAJ H1 SING N N 28 Y07 OAH H2 SING N N 29 Y07 CAD H3 SING N N 30 Y07 CAE H4 SING N N 31 Y07 CAF H5 SING N N 32 Y07 CAA H6 SING N N 33 Y07 CAL H7 SING N N 34 Y07 CAL H8 SING N N 35 Y07 NAN H9 SING N N 36 Y07 CAU H10 SING N N 37 Y07 CAR H11 SING N N 38 Y07 CAS H12 SING N N 39 # 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 Y07 SMILES ACDLabs 12.01 "Clc2ccc(cc2NC(=O)COc1ccccc1P(=O)(O)O)C(F)(F)F" Y07 InChI InChI 1.03 "InChI=1S/C15H12ClF3NO5P/c16-10-6-5-9(15(17,18)19)7-11(10)20-14(21)8-25-12-3-1-2-4-13(12)26(22,23)24/h1-7H,8H2,(H,20,21)(H2,22,23,24)" Y07 InChIKey InChI 1.03 JQGAEOCOPMLHLZ-UHFFFAOYSA-N Y07 SMILES_CANONICAL CACTVS 3.370 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F" Y07 SMILES CACTVS 3.370 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F" Y07 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)P(=O)(O)O" Y07 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)P(=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 Y07 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid" Y07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-[2-[[2-chloranyl-5-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethoxy]phenyl]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 Y07 "Create component" 2012-02-01 RCSB Y07 "Initial release" 2013-07-31 RCSB #