data_Y04 # _chem_comp.id Y04 _chem_comp.name "(2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 Cl 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 341.683 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y04 _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 4DHR _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 Y04 OAC OAC O 0 1 N N N 21.705 13.255 -11.649 3.501 1.715 1.766 OAC Y04 1 Y04 PAV PAV P 0 1 N N N 21.876 13.700 -10.232 3.606 1.441 0.315 PAV Y04 2 Y04 OAD OAD O 0 1 N N N 21.942 12.504 -9.275 2.353 2.104 -0.448 OAD Y04 3 Y04 OAB OAB O 0 1 N N N 20.867 14.755 -9.741 4.975 2.070 -0.252 OAB Y04 4 Y04 CAU CAU C 0 1 Y N N 23.574 14.503 -10.287 3.603 -0.352 0.037 CAU Y04 5 Y04 CAM CAM C 0 1 Y N N 23.685 15.897 -10.024 4.795 -1.050 0.020 CAM Y04 6 Y04 CAI CAI C 0 1 Y N N 25.001 16.457 -10.052 4.794 -2.417 -0.193 CAI Y04 7 Y04 CAH CAH C 0 1 Y N N 26.144 15.721 -10.390 3.601 -3.087 -0.389 CAH Y04 8 Y04 CAL CAL C 0 1 Y N N 26.031 14.324 -10.632 2.406 -2.393 -0.373 CAL Y04 9 Y04 CAT CAT C 0 1 Y N N 24.727 13.777 -10.584 2.404 -1.023 -0.154 CAT Y04 10 Y04 OAP OAP O 0 1 N N N 24.469 12.447 -10.857 1.231 -0.338 -0.138 OAP Y04 11 Y04 CAN CAN C 0 1 N N N 25.511 11.432 -10.674 0.036 -1.092 -0.354 CAN Y04 12 Y04 CAQ CAQ C 0 1 N N N 24.806 10.060 -10.434 -1.156 -0.172 -0.303 CAQ Y04 13 Y04 OAA OAA O 0 1 N N N 25.470 9.027 -10.613 -0.998 1.014 -0.100 OAA Y04 14 Y04 NAO NAO N 0 1 N N N 23.500 10.103 -10.041 -2.397 -0.665 -0.481 NAO Y04 15 Y04 CAS CAS C 0 1 Y N N 22.751 8.954 -9.933 -3.510 0.171 -0.340 CAS Y04 16 Y04 CAR CAR C 0 1 Y N N 22.213 8.623 -8.682 -4.693 -0.327 0.192 CAR Y04 17 Y04 CL1 CL1 CL 0 0 N N N 22.587 9.555 -7.286 -4.793 -1.989 0.683 CL1 Y04 18 Y04 CAJ CAJ C 0 1 Y N N 21.371 7.535 -8.519 -5.790 0.503 0.329 CAJ Y04 19 Y04 CAF CAF C 0 1 Y N N 20.957 6.875 -9.617 -5.711 1.827 -0.062 CAF Y04 20 Y04 CAG CAG C 0 1 Y N N 21.445 7.165 -10.848 -4.535 2.325 -0.591 CAG Y04 21 Y04 CAK CAK C 0 1 Y N N 22.312 8.242 -11.018 -3.433 1.503 -0.726 CAK Y04 22 Y04 H1 H1 H 0 1 N N N 21.861 11.697 -9.770 2.291 3.063 -0.343 H1 Y04 23 Y04 H2 H2 H 0 1 N N N 20.265 14.970 -10.444 5.110 1.929 -1.199 H2 Y04 24 Y04 H3 H3 H 0 1 N N N 22.817 16.504 -9.813 5.728 -0.529 0.172 H3 Y04 25 Y04 H4 H4 H 0 1 N N N 25.119 17.500 -9.800 5.727 -2.961 -0.206 H4 Y04 26 Y04 H5 H5 H 0 1 N N N 27.104 16.211 -10.466 3.603 -4.154 -0.554 H5 Y04 27 Y04 H6 H6 H 0 1 N N N 26.896 13.712 -10.842 1.474 -2.918 -0.522 H6 Y04 28 Y04 H7 H7 H 0 1 N N N 26.141 11.376 -11.574 0.082 -1.573 -1.332 H7 Y04 29 Y04 H8 H8 H 0 1 N N N 26.135 11.689 -9.805 -0.058 -1.853 0.420 H8 Y04 30 Y04 H9 H9 H 0 1 N N N 23.080 10.985 -9.828 -2.519 -1.601 -0.707 H9 Y04 31 Y04 H10 H10 H 0 1 N N N 21.054 7.224 -7.535 -6.710 0.116 0.742 H10 Y04 32 Y04 H11 H11 H 0 1 N N N 20.217 6.095 -9.514 -6.569 2.473 0.046 H11 Y04 33 Y04 H12 H12 H 0 1 N N N 21.162 6.561 -11.697 -4.476 3.360 -0.896 H12 Y04 34 Y04 H13 H13 H 0 1 N N N 22.640 8.517 -12.010 -2.514 1.893 -1.139 H13 Y04 35 # 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 Y04 OAC PAV DOUB N N 1 Y04 CAK CAG DOUB Y N 2 Y04 CAK CAS SING Y N 3 Y04 OAP CAN SING N N 4 Y04 OAP CAT SING N N 5 Y04 CAG CAF SING Y N 6 Y04 CAN CAQ SING N N 7 Y04 CAL CAT DOUB Y N 8 Y04 CAL CAH SING Y N 9 Y04 OAA CAQ DOUB N N 10 Y04 CAT CAU SING Y N 11 Y04 CAQ NAO SING N N 12 Y04 CAH CAI DOUB Y N 13 Y04 CAU PAV SING N N 14 Y04 CAU CAM DOUB Y N 15 Y04 PAV OAB SING N N 16 Y04 PAV OAD SING N N 17 Y04 CAI CAM SING Y N 18 Y04 NAO CAS SING N N 19 Y04 CAS CAR DOUB Y N 20 Y04 CAF CAJ DOUB Y N 21 Y04 CAR CAJ SING Y N 22 Y04 CAR CL1 SING N N 23 Y04 OAD H1 SING N N 24 Y04 OAB H2 SING N N 25 Y04 CAM H3 SING N N 26 Y04 CAI H4 SING N N 27 Y04 CAH H5 SING N N 28 Y04 CAL H6 SING N N 29 Y04 CAN H7 SING N N 30 Y04 CAN H8 SING N N 31 Y04 NAO H9 SING N N 32 Y04 CAJ H10 SING N N 33 Y04 CAF H11 SING N N 34 Y04 CAG H12 SING N N 35 Y04 CAK H13 SING N N 36 # 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 Y04 SMILES ACDLabs 12.01 "Clc2ccccc2NC(=O)COc1ccccc1P(=O)(O)O" Y04 InChI InChI 1.03 "InChI=1S/C14H13ClNO5P/c15-10-5-1-2-6-11(10)16-14(17)9-21-12-7-3-4-8-13(12)22(18,19)20/h1-8H,9H2,(H,16,17)(H2,18,19,20)" Y04 InChIKey InChI 1.03 JDDBBUHKLPKHEI-UHFFFAOYSA-N Y04 SMILES_CANONICAL CACTVS 3.370 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2Cl" Y04 SMILES CACTVS 3.370 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2Cl" Y04 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)NC(=O)COc2ccccc2P(=O)(O)O)Cl" Y04 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)NC(=O)COc2ccccc2P(=O)(O)O)Cl" # 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 Y04 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid" Y04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-[2-[(2-chlorophenyl)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 Y04 "Create component" 2012-02-01 RCSB Y04 "Initial release" 2013-07-31 RCSB #