data_2T0 # _chem_comp.id 2T0 _chem_comp.name "2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N2 O4 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-11 _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 298.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2T0 _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 3A29 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 2T0 C1 C1 C 0 1 Y N N 17.788 60.680 15.699 1.738 0.525 0.785 C1 2T0 1 2T0 C2 C2 C 0 1 Y N N 18.715 61.396 14.947 1.789 1.906 0.649 C2 2T0 2 2T0 C3 C3 C 0 1 Y N N 20.081 61.189 15.176 0.641 2.630 0.389 C3 2T0 3 2T0 C4 C4 C 0 1 Y N N 20.528 60.278 16.147 -0.573 1.983 0.251 C4 2T0 4 2T0 C52 C52 C 0 1 Y N N 19.573 59.576 16.888 -0.620 0.594 0.370 C52 2T0 5 2T0 C6 C6 C 0 1 Y N N 18.221 59.779 16.661 0.526 -0.136 0.648 C6 2T0 6 2T0 P8 P8 P 0 1 N N N 15.247 60.003 16.108 3.661 -0.661 -0.269 P8 2T0 7 2T0 C9 C9 C 0 1 Y N N 21.367 58.311 18.042 -2.953 0.612 -0.411 C9 2T0 8 2T0 C10 C10 C 0 1 Y N N 20.018 58.613 17.901 -1.935 -0.084 0.165 C10 2T0 9 2T0 S11 S11 S 0 1 Y N N 21.538 57.186 19.292 -4.367 -0.421 -0.499 S11 2T0 10 2T0 C12 C12 C 0 1 Y N N 19.875 57.146 19.595 -3.459 -1.734 0.245 C12 2T0 11 2T0 N13 N13 N 0 1 Y N N 19.184 57.964 18.769 -2.250 -1.337 0.494 N13 2T0 12 2T0 N14 N14 N 0 1 N N N 19.294 56.312 20.640 -3.958 -2.996 0.522 N14 2T0 13 2T0 O18 O18 O 0 1 N N N 16.397 60.869 15.488 2.871 -0.177 1.048 O18 2T0 14 2T0 C20 C20 C 0 1 N N N 22.510 58.851 17.227 -2.812 2.035 -0.888 C20 2T0 15 2T0 C21 C21 C 0 1 N N N 22.043 60.077 16.376 -1.824 2.782 0.006 C21 2T0 16 2T0 O26 O26 O 0 1 N N N 15.270 60.042 17.643 2.755 -1.716 -1.081 O26 2T0 17 2T0 O27 O27 O 0 1 N N N 13.884 60.532 15.634 3.948 0.508 -1.130 O27 2T0 18 2T0 O28 O28 O 0 1 N N N 15.356 58.513 15.703 5.045 -1.363 0.162 O28 2T0 19 2T0 H2 H2 H 0 1 N N N 18.386 62.101 14.198 2.734 2.418 0.747 H2 2T0 20 2T0 H3 H3 H 0 1 N N N 20.805 61.741 14.595 0.693 3.704 0.294 H3 2T0 21 2T0 H6 H6 H 0 1 N N N 17.495 59.228 17.241 0.475 -1.209 0.756 H6 2T0 22 2T0 HN14 HN14 H 0 0 N N N 19.161 55.384 20.291 -4.878 -3.212 0.302 HN14 2T0 23 2T0 HN1A HN1A H 0 0 N N N 19.910 56.287 21.427 -3.388 -3.663 0.934 HN1A 2T0 24 2T0 H20 H20 H 0 1 N N N 23.317 59.168 17.904 -2.447 2.039 -1.915 H20 2T0 25 2T0 H7 H7 H 0 1 N N N 22.869 58.062 16.549 -3.783 2.529 -0.847 H7 2T0 26 2T0 H21 H21 H 0 1 N N N 22.499 59.961 15.381 -2.302 2.995 0.962 H21 2T0 27 2T0 H9 H9 H 0 1 N N N 22.352 60.954 16.963 -1.555 3.724 -0.472 H9 2T0 28 2T0 HO26 HO26 H 0 0 N N N 15.275 59.155 17.983 2.528 -2.509 -0.577 HO26 2T0 29 2T0 HO28 HO28 H 0 0 N N N 15.378 58.443 14.756 5.574 -1.680 -0.583 HO28 2T0 30 # 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 2T0 C1 C6 DOUB Y N 1 2T0 C2 C1 SING Y N 2 2T0 C2 C3 DOUB Y N 3 2T0 C3 C4 SING Y N 4 2T0 C4 C21 SING N N 5 2T0 C4 C52 DOUB Y N 6 2T0 C52 C10 SING Y N 7 2T0 C6 C52 SING Y N 8 2T0 P8 O26 SING N N 9 2T0 C9 S11 SING Y N 10 2T0 C10 C9 DOUB Y N 11 2T0 C10 N13 SING Y N 12 2T0 S11 C12 SING Y N 13 2T0 C12 N14 SING N N 14 2T0 N13 C12 DOUB Y N 15 2T0 O18 C1 SING N N 16 2T0 O18 P8 SING N N 17 2T0 C20 C9 SING N N 18 2T0 C21 C20 SING N N 19 2T0 O27 P8 DOUB N N 20 2T0 O28 P8 SING N N 21 2T0 C2 H2 SING N N 22 2T0 C3 H3 SING N N 23 2T0 C6 H6 SING N N 24 2T0 N14 HN14 SING N N 25 2T0 N14 HN1A SING N N 26 2T0 C20 H20 SING N N 27 2T0 C20 H7 SING N N 28 2T0 C21 H21 SING N N 29 2T0 C21 H9 SING N N 30 2T0 O26 HO26 SING N N 31 2T0 O28 HO28 SING N N 32 # 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 2T0 SMILES ACDLabs 10.04 "O=P(O)(O)Oc3ccc2c(c1nc(sc1CC2)N)c3" 2T0 SMILES_CANONICAL CACTVS 3.341 "Nc1sc2CCc3ccc(O[P](O)(O)=O)cc3c2n1" 2T0 SMILES CACTVS 3.341 "Nc1sc2CCc3ccc(O[P](O)(O)=O)cc3c2n1" 2T0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1OP(=O)(O)O)-c3c(sc(n3)N)CC2" 2T0 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1OP(=O)(O)O)-c3c(sc(n3)N)CC2" 2T0 InChI InChI 1.03 "InChI=1S/C11H11N2O4PS/c12-11-13-10-8-5-7(17-18(14,15)16)3-1-6(8)2-4-9(10)19-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)" 2T0 InChIKey InChI 1.03 SJPRRARYUZBNAD-UHFFFAOYSA-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 2T0 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate" 2T0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2T0 "Create component" 2009-05-11 PDBJ 2T0 "Modify aromatic_flag" 2011-06-04 RCSB 2T0 "Modify descriptor" 2011-06-04 RCSB #