data_2CT # _chem_comp.id 2CT _chem_comp.name "(2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-29 _chem_comp.pdbx_modified_date 2012-12-21 _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 367.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CT _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 3T0M _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 2CT CAA CAA C 0 1 N N N 21.189 7.243 -5.204 5.743 -3.353 -0.431 CAA 2CT 1 2CT CAB CAB C 0 1 N N N 21.342 6.905 -11.464 5.197 3.233 1.112 CAB 2CT 2 2CT OAC OAC O 0 1 N N N 25.255 9.442 -8.561 0.669 -0.569 -0.019 OAC 2CT 3 2CT OAD OAD O 0 1 N N N 21.832 12.520 -9.215 -5.048 -2.088 1.311 OAD 2CT 4 2CT OAE OAE O 0 1 N N N 20.876 14.754 -9.638 -2.442 -1.784 1.134 OAE 2CT 5 2CT OAF OAF O 0 1 N N N 21.729 13.178 -11.687 -3.837 -2.374 -0.885 OAF 2CT 6 2CT CAG CAG C 0 1 Y N N 26.121 15.627 -10.304 -4.430 2.848 -0.633 CAG 2CT 7 2CT CAH CAH C 0 1 Y N N 24.996 16.444 -10.175 -5.527 2.034 -0.414 CAH 2CT 8 2CT CAI CAI C 0 1 Y N N 25.991 14.223 -10.395 -3.154 2.324 -0.554 CAI 2CT 9 2CT CAJ CAJ C 0 1 Y N N 21.085 7.197 -7.900 5.450 -0.733 0.165 CAJ 2CT 10 2CT CAK CAK C 0 1 Y N N 23.707 15.877 -10.177 -5.350 0.697 -0.110 CAK 2CT 11 2CT CAL CAL C 0 1 Y N N 21.303 7.079 -9.269 5.340 0.609 0.478 CAL 2CT 12 2CT CAM CAM C 0 1 Y N N 22.405 9.192 -7.854 3.163 -0.757 -0.570 CAM 2CT 13 2CT CAN CAN C 0 1 N N N 25.428 11.310 -10.033 -0.632 1.360 -0.416 CAN 2CT 14 2CT NAO NAO N 0 1 N N N 23.404 9.996 -9.800 1.839 1.261 -0.472 NAO 2CT 15 2CT OAP OAP O 0 1 N N N 21.436 8.456 -5.857 4.477 -2.736 -0.672 OAP 2CT 16 2CT OAQ OAQ O 0 1 N N N 22.329 7.917 -11.211 4.036 2.595 0.575 OAQ 2CT 17 2CT OAR OAR O 0 1 N N N 24.446 12.317 -10.444 -1.719 0.464 -0.178 OAR 2CT 18 2CT CAS CAS C 0 1 N N N 24.668 10.171 -9.382 0.671 0.614 -0.288 CAS 2CT 19 2CT CAT CAT C 0 1 Y N N 21.628 8.268 -7.196 4.364 -1.417 -0.361 CAT 2CT 20 2CT CAU CAU C 0 1 Y N N 22.655 9.068 -9.211 3.051 0.591 -0.262 CAU 2CT 21 2CT CAV CAV C 0 1 Y N N 22.104 8.026 -9.907 4.144 1.275 0.267 CAV 2CT 22 2CT CAW CAW C 0 1 Y N N 24.695 13.673 -10.366 -2.974 0.981 -0.255 CAW 2CT 23 2CT CAX CAX C 0 1 Y N N 23.578 14.496 -10.224 -4.075 0.170 -0.025 CAX 2CT 24 2CT PAY PAY P 0 1 N N N 21.879 13.688 -10.203 -3.844 -1.586 0.367 PAY 2CT 25 2CT HAA HAA H 0 1 N N N 21.039 7.428 -4.130 5.697 -4.402 -0.722 HAA 2CT 26 2CT HAAA HAAA H 0 0 N N N 20.286 6.777 -5.625 6.511 -2.847 -1.016 HAAA 2CT 27 2CT HAAB HAAB H 0 0 N N N 22.048 6.570 -5.344 5.987 -3.280 0.629 HAAB 2CT 28 2CT HAB HAB H 0 1 N N N 21.349 6.645 -12.533 6.014 3.165 0.394 HAB 2CT 29 2CT HABA HABA H 0 0 N N N 21.573 6.010 -10.867 4.975 4.281 1.313 HABA 2CT 30 2CT HABB HABB H 0 0 N N N 20.348 7.285 -11.185 5.486 2.739 2.039 HABB 2CT 31 2CT HOAD HOAD H 0 0 N N N 21.720 11.706 -9.692 -4.989 -3.020 1.561 HOAD 2CT 32 2CT HOAE HOAE H 0 0 N N N 20.246 14.985 -10.311 -2.376 -1.295 1.965 HOAE 2CT 33 2CT HAG HAG H 0 1 N N N 27.104 16.074 -10.335 -4.571 3.892 -0.870 HAG 2CT 34 2CT HAH HAH H 0 1 N N N 25.115 17.513 -10.074 -6.524 2.445 -0.479 HAH 2CT 35 2CT HAI HAI H 0 1 N N N 26.861 13.589 -10.484 -2.298 2.959 -0.726 HAI 2CT 36 2CT HAJ HAJ H 0 1 N N N 20.493 6.456 -7.383 6.385 -1.249 0.327 HAJ 2CT 37 2CT HAK HAK H 0 1 N N N 22.831 16.508 -10.142 -6.208 0.065 0.062 HAK 2CT 38 2CT HAL HAL H 0 1 N N N 20.860 6.268 -9.828 6.187 1.139 0.887 HAL 2CT 39 2CT HAM HAM H 0 1 N N N 22.825 10.023 -7.307 2.318 -1.289 -0.980 HAM 2CT 40 2CT HAN HAN H 0 1 N N N 25.983 10.943 -10.909 -0.716 1.775 -1.420 HAN 2CT 41 2CT HANA HANA H 0 0 N N N 26.141 11.746 -9.318 -0.661 2.168 0.315 HANA 2CT 42 2CT HNAO HNAO H 0 0 N N N 23.032 10.554 -10.542 1.840 2.190 -0.749 HNAO 2CT 43 # 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 2CT OAP CAA SING N N 1 2CT CAA HAA SING N N 2 2CT CAA HAAA SING N N 3 2CT CAA HAAB SING N N 4 2CT CAB OAQ SING N N 5 2CT CAB HAB SING N N 6 2CT CAB HABA SING N N 7 2CT CAB HABB SING N N 8 2CT CAS OAC DOUB N N 9 2CT PAY OAD SING N N 10 2CT OAD HOAD SING N N 11 2CT PAY OAE SING N N 12 2CT OAE HOAE SING N N 13 2CT OAF PAY DOUB N N 14 2CT CAI CAG DOUB Y N 15 2CT CAG CAH SING Y N 16 2CT CAG HAG SING N N 17 2CT CAK CAH DOUB Y N 18 2CT CAH HAH SING N N 19 2CT CAI CAW SING Y N 20 2CT CAI HAI SING N N 21 2CT CAL CAJ DOUB Y N 22 2CT CAJ CAT SING Y N 23 2CT CAJ HAJ SING N N 24 2CT CAX CAK SING Y N 25 2CT CAK HAK SING N N 26 2CT CAV CAL SING Y N 27 2CT CAL HAL SING N N 28 2CT CAU CAM SING Y N 29 2CT CAM CAT DOUB Y N 30 2CT CAM HAM SING N N 31 2CT OAR CAN SING N N 32 2CT CAN CAS SING N N 33 2CT CAN HAN SING N N 34 2CT CAN HANA SING N N 35 2CT NAO CAS SING N N 36 2CT NAO CAU SING N N 37 2CT NAO HNAO SING N N 38 2CT CAT OAP SING N N 39 2CT OAQ CAV SING N N 40 2CT OAR CAW SING N N 41 2CT CAV CAU DOUB Y N 42 2CT CAW CAX DOUB Y N 43 2CT CAX PAY SING N N 44 # 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 2CT SMILES ACDLabs 12.01 "O=P(O)(O)c2ccccc2OCC(=O)Nc1cc(OC)ccc1OC" 2CT InChI InChI 1.03 "InChI=1S/C16H18NO7P/c1-22-11-7-8-13(23-2)12(9-11)17-16(18)10-24-14-5-3-4-6-15(14)25(19,20)21/h3-9H,10H2,1-2H3,(H,17,18)(H2,19,20,21)" 2CT InChIKey InChI 1.03 ZRSQIYJHXGHOBQ-UHFFFAOYSA-N 2CT SMILES_CANONICAL CACTVS 3.370 "COc1ccc(OC)c(NC(=O)COc2ccccc2[P](O)(O)=O)c1" 2CT SMILES CACTVS 3.370 "COc1ccc(OC)c(NC(=O)COc2ccccc2[P](O)(O)=O)c1" 2CT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1ccc(c(c1)NC(=O)COc2ccccc2P(=O)(O)O)OC" 2CT SMILES "OpenEye OEToolkits" 1.7.2 "COc1ccc(c(c1)NC(=O)COc2ccccc2P(=O)(O)O)OC" # 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 2CT "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid" 2CT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[2-[2-[(2,5-dimethoxyphenyl)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 2CT "Create component" 2011-07-29 RCSB 2CT "Initial release" 2012-12-21 RCSB #