data_OJQ # _chem_comp.id OJQ _chem_comp.name "[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-27 _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 332.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJQ _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 6SCZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OJQ C3 C1 C 0 1 Y N N 5.614 27.615 -12.594 -1.093 2.632 0.166 C3 OJQ 1 OJQ C4 C2 C 0 1 Y N N 4.560 26.877 -12.070 -0.550 1.356 0.288 C4 OJQ 2 OJQ C5 C3 C 0 1 Y N N 4.801 25.560 -11.669 0.815 1.202 0.110 C5 OJQ 3 OJQ C6 C4 C 0 1 Y N N 6.086 25.020 -11.796 1.587 2.310 -0.182 C6 OJQ 4 OJQ C2 C5 C 0 1 Y N N 6.866 27.031 -12.719 -0.253 3.695 -0.129 C2 OJQ 5 OJQ N N1 N 1 1 N N N 2.724 27.830 -13.344 -1.913 -0.429 -0.641 N OJQ 6 OJQ CA C6 C 0 1 Y N N 1.480 28.525 -13.447 -2.725 -1.527 -0.345 CA OJQ 7 OJQ C C7 C 0 1 Y N N 1.267 29.844 -14.079 -4.112 -1.533 -0.043 C OJQ 8 OJQ O O1 O 0 1 N N N 2.323 30.514 -14.841 -4.936 -0.456 0.018 O OJQ 9 OJQ CB C8 C 0 1 Y N N 0.269 28.315 -12.840 -2.373 -2.832 -0.285 CB OJQ 10 OJQ OG O2 O 0 1 Y N N -0.563 29.353 -13.211 -3.483 -3.513 0.034 OG OJQ 11 OJQ ND N2 N 0 1 Y N N 0.017 30.280 -13.953 -4.436 -2.781 0.164 ND OJQ 12 OJQ C2A C9 C 0 1 N N N 8.051 27.801 -13.273 -0.826 5.083 -0.264 C2A OJQ 13 OJQ C4A C10 C 0 1 N N N 3.189 27.515 -11.956 -1.426 0.172 0.608 C4A OJQ 14 OJQ C5A C11 C 0 1 N N N 3.723 24.676 -11.088 1.450 -0.159 0.233 C5A OJQ 15 OJQ N1 N3 N 0 1 Y N N 7.067 25.758 -12.312 1.041 3.506 -0.292 N1 OJQ 16 OJQ O1 O3 O 0 1 N N N 5.424 28.884 -12.987 -2.428 2.831 0.327 O1 OJQ 17 OJQ O1P O4 O 0 1 N N N 1.820 22.242 -11.114 5.372 -0.805 -0.113 O1P OJQ 18 OJQ O2P O5 O 0 1 N N N 0.791 24.449 -10.585 3.492 -2.334 -1.132 O2P OJQ 19 OJQ O3P O6 O 0 1 N N N 0.659 23.521 -12.941 3.709 -2.002 1.361 O3P OJQ 20 OJQ O4P O7 O 0 1 N N N 2.798 24.379 -12.119 2.857 -0.050 0.005 O4P OJQ 21 OJQ P P1 P 0 1 N N N 1.440 23.613 -11.655 3.854 -1.313 0.059 P OJQ 22 OJQ H6 H1 H 0 1 N N N 6.281 24.007 -11.476 2.652 2.196 -0.322 H6 OJQ 23 OJQ H1 H2 H 0 1 N N N 2.633 26.966 -13.839 -1.127 -0.732 -1.197 H1 OJQ 24 OJQ H4 H3 H 0 1 N N N 1.977 31.308 -15.231 -4.989 -0.050 0.893 H4 OJQ 25 OJQ HB1 H4 H 0 1 N N N 0.013 27.490 -12.191 -1.390 -3.244 -0.459 HB1 OJQ 26 OJQ H2A3 H5 H 0 0 N N N 8.945 27.161 -13.255 -0.815 5.577 0.707 H2A3 OJQ 27 OJQ H2A1 H6 H 0 0 N N N 7.839 28.105 -14.308 -0.227 5.656 -0.971 H2A1 OJQ 28 OJQ H2A2 H7 H 0 0 N N N 8.228 28.695 -12.657 -1.852 5.018 -0.627 H2A2 OJQ 29 OJQ H4A H8 H 0 1 N N N 3.253 28.439 -11.362 -0.850 -0.566 1.166 H4A OJQ 30 OJQ H2 H9 H 0 1 N N N 2.489 26.817 -11.474 -2.275 0.500 1.208 H2 OJQ 31 OJQ H5A2 H10 H 0 0 N N N 3.212 25.201 -10.268 1.273 -0.554 1.233 H5A2 OJQ 32 OJQ H5A1 H11 H 0 0 N N N 4.169 23.745 -10.707 1.014 -0.832 -0.506 H5A1 OJQ 33 OJQ H3 H12 H 0 1 N N N 4.519 29.131 -12.836 -2.689 3.025 1.237 H3 OJQ 34 OJQ H5 H13 H 0 1 N N N 1.489 21.568 -11.697 6.029 -1.515 -0.090 H5 OJQ 35 OJQ H7 H14 H 0 1 N N N -0.033 24.793 -10.908 3.566 -1.949 -2.016 H7 OJQ 36 OJQ H12 H15 H 0 1 N N N 3.426 28.393 -13.781 -2.446 0.255 -1.158 H12 OJQ 37 # # 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 OJQ O C SING N N 1 OJQ C ND DOUB Y N 2 OJQ C CA SING Y N 3 OJQ ND OG SING Y N 4 OJQ CA N SING N N 5 OJQ CA CB DOUB Y N 6 OJQ N C4A SING N N 7 OJQ C2A C2 SING N N 8 OJQ OG CB SING Y N 9 OJQ O1 C3 SING N N 10 OJQ O3P P DOUB N N 11 OJQ C2 C3 DOUB Y N 12 OJQ C2 N1 SING Y N 13 OJQ C3 C4 SING Y N 14 OJQ N1 C6 DOUB Y N 15 OJQ O4P P SING N N 16 OJQ O4P C5A SING N N 17 OJQ C4 C4A SING N N 18 OJQ C4 C5 DOUB Y N 19 OJQ C6 C5 SING Y N 20 OJQ C5 C5A SING N N 21 OJQ P O1P SING N N 22 OJQ P O2P SING N N 23 OJQ C6 H6 SING N N 24 OJQ N H1 SING N N 25 OJQ O H4 SING N N 26 OJQ CB HB1 SING N N 27 OJQ C2A H2A3 SING N N 28 OJQ C2A H2A1 SING N N 29 OJQ C2A H2A2 SING N N 30 OJQ C4A H4A SING N N 31 OJQ C4A H2 SING N N 32 OJQ C5A H5A2 SING N N 33 OJQ C5A H5A1 SING N N 34 OJQ O1 H3 SING N N 35 OJQ O1P H5 SING N N 36 OJQ O2P H7 SING N N 37 OJQ N H12 SING N N 38 # # 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 OJQ InChI InChI 1.03 "InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)/p+1" OJQ InChIKey InChI 1.03 PXWFNGNWQUPGPJ-UHFFFAOYSA-O OJQ SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C[NH2+]c2conc2O)c1O" OJQ SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C[NH2+]c2conc2O)c1O" OJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C[NH2+]c2conc2O)O" OJQ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C[NH2+]c2conc2O)O" # _pdbx_chem_comp_identifier.comp_id OJQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OJQ "Create component" 2020-03-16 PDBE OJQ "Initial release" 2020-04-01 RCSB ##