data_6O3 # _chem_comp.id 6O3 _chem_comp.name "{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N2 O3 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-12 _chem_comp.pdbx_modified_date 2017-03-10 _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 320.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6O3 _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 5JV2 _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 6O3 OAS O1 O 0 1 N N N 5.603 74.434 25.374 0.930 -1.826 -1.286 OAS 6O3 1 6O3 PAR P1 P 0 1 N N N 6.884 73.703 26.150 0.057 -2.430 -0.254 PAR 6O3 2 6O3 OAT O2 O 0 1 N N N 6.919 72.168 25.515 -1.360 -2.820 -0.912 OAT 6O3 3 6O3 OAU O3 O 0 1 N N N 8.204 74.423 26.064 0.758 -3.754 0.334 OAU 6O3 4 6O3 CAQ C1 C 0 1 N N N 6.523 73.686 27.805 -0.208 -1.232 1.094 CAQ 6O3 5 6O3 CAC C2 C 0 1 Y N N 5.084 73.102 28.147 -0.751 0.053 0.526 CAC 6O3 6 6O3 C5 C3 C 0 1 Y N N 4.968 71.713 28.262 -2.170 0.319 0.409 C5 6O3 7 6O3 C6 C4 C 0 1 Y N N 5.931 70.763 28.082 -3.282 -0.475 0.762 C6 6O3 8 6O3 N1 N1 N 0 1 Y N N 5.687 69.375 28.204 -4.495 -0.006 0.554 N1 6O3 9 6O3 C2 C5 C 0 1 Y N N 4.400 68.947 28.533 -4.689 1.190 0.025 C2 6O3 10 6O3 N3 N2 N 0 1 Y N N 3.424 69.943 28.722 -3.691 1.970 -0.321 N3 6O3 11 6O3 C4 C6 C 0 1 Y N N 3.714 71.262 28.588 -2.425 1.581 -0.150 C4 6O3 12 6O3 SAE S1 S 0 1 Y N N 2.692 72.605 28.800 -0.906 2.389 -0.509 SAE 6O3 13 6O3 CAD C7 C 0 1 Y N N 3.945 73.873 28.439 0.036 1.038 0.095 CAD 6O3 14 6O3 CAJ C8 C 0 1 Y N N 3.695 75.262 28.373 1.513 0.997 0.119 CAJ 6O3 15 6O3 CAK C9 C 0 1 Y N N 4.634 76.317 28.622 2.241 1.239 -1.047 CAK 6O3 16 6O3 CAL C10 C 0 1 Y N N 4.328 77.680 28.482 3.620 1.199 -1.017 CAL 6O3 17 6O3 CAM C11 C 0 1 Y N N 3.054 78.093 28.091 4.281 0.920 0.165 CAM 6O3 18 6O3 CAP C12 C 0 1 N N N 2.772 79.476 27.969 5.787 0.878 0.190 CAP 6O3 19 6O3 CAN C13 C 0 1 Y N N 2.099 77.096 27.817 3.566 0.680 1.325 CAN 6O3 20 6O3 CAO C14 C 0 1 Y N N 2.412 75.724 27.949 2.187 0.721 1.310 CAO 6O3 21 6O3 H1 H1 H 0 1 N N N 6.221 72.072 24.878 -1.984 -3.222 -0.292 H1 6O3 22 6O3 H2 H2 H 0 1 N N N 8.098 75.220 25.557 0.930 -4.436 -0.330 H2 6O3 23 6O3 H3 H3 H 0 1 N N N 7.277 73.070 28.317 -0.921 -1.643 1.810 H3 6O3 24 6O3 H4 H4 H 0 1 N N N 6.576 74.718 28.181 0.738 -1.036 1.597 H4 6O3 25 6O3 H5 H5 H 0 1 N N N 6.931 71.088 27.834 -3.140 -1.454 1.195 H5 6O3 26 6O3 H6 H6 H 0 1 N N N 4.164 67.898 28.638 -5.700 1.536 -0.128 H6 6O3 27 6O3 H7 H7 H 0 1 N N N 5.632 76.048 28.935 1.725 1.456 -1.971 H7 6O3 28 6O3 H8 H8 H 0 1 N N N 5.090 78.420 28.680 4.184 1.385 -1.919 H8 6O3 29 6O3 H9 H9 H 0 1 N N N 2.397 79.860 28.929 6.175 1.871 0.419 H9 6O3 30 6O3 H10 H10 H 0 1 N N N 3.691 80.014 27.693 6.119 0.174 0.953 H10 6O3 31 6O3 H11 H11 H 0 1 N N N 2.010 79.627 27.190 6.158 0.559 -0.784 H11 6O3 32 6O3 H12 H12 H 0 1 N N N 1.108 77.385 27.500 4.089 0.466 2.246 H12 6O3 33 6O3 H13 H13 H 0 1 N N N 1.649 74.995 27.720 1.630 0.534 2.216 H13 6O3 34 # 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 6O3 OAS PAR DOUB N N 1 6O3 OAT PAR SING N N 2 6O3 OAU PAR SING N N 3 6O3 PAR CAQ SING N N 4 6O3 CAQ CAC SING N N 5 6O3 CAN CAO DOUB Y N 6 6O3 CAN CAM SING Y N 7 6O3 CAO CAJ SING Y N 8 6O3 CAP CAM SING N N 9 6O3 C6 N1 DOUB Y N 10 6O3 C6 C5 SING Y N 11 6O3 CAM CAL DOUB Y N 12 6O3 CAC C5 SING Y N 13 6O3 CAC CAD DOUB Y N 14 6O3 N1 C2 SING Y N 15 6O3 C5 C4 DOUB Y N 16 6O3 CAJ CAD SING N N 17 6O3 CAJ CAK DOUB Y N 18 6O3 CAD SAE SING Y N 19 6O3 CAL CAK SING Y N 20 6O3 C2 N3 DOUB Y N 21 6O3 C4 N3 SING Y N 22 6O3 C4 SAE SING Y N 23 6O3 OAT H1 SING N N 24 6O3 OAU H2 SING N N 25 6O3 CAQ H3 SING N N 26 6O3 CAQ H4 SING N N 27 6O3 C6 H5 SING N N 28 6O3 C2 H6 SING N N 29 6O3 CAK H7 SING N N 30 6O3 CAL H8 SING N N 31 6O3 CAP H9 SING N N 32 6O3 CAP H10 SING N N 33 6O3 CAP H11 SING N N 34 6O3 CAN H12 SING N N 35 6O3 CAO 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 6O3 SMILES ACDLabs 12.01 "O=P(Cc2c1c(ncnc1)sc2c3ccc(C)cc3)(O)O" 6O3 InChI InChI 1.03 "InChI=1S/C14H13N2O3PS/c1-9-2-4-10(5-3-9)13-12(7-20(17,18)19)11-6-15-8-16-14(11)21-13/h2-6,8H,7H2,1H3,(H2,17,18,19)" 6O3 InChIKey InChI 1.03 YOCFRXSVLBRCJU-UHFFFAOYSA-N 6O3 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O" 6O3 SMILES CACTVS 3.385 "Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O" 6O3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O" 6O3 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=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 6O3 "SYSTEMATIC NAME" ACDLabs 12.01 "{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid" 6O3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methylphosphonic 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 6O3 "Create component" 2016-05-12 RCSB 6O3 "Initial release" 2017-03-15 RCSB #