data_PXL # _chem_comp.id PXL _chem_comp.name "3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PYRIDOXAL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-05-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 167.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1TD2 _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 PXL OP4 OP4 O 0 1 N N N -1.825 -0.350 7.343 0.676 -0.011 -3.502 OP4 PXL 1 PXL C5A C5A C 0 1 N N N -1.082 -0.761 6.203 -0.396 -0.003 -2.559 C5A PXL 2 PXL C5 C5 C 0 1 Y N N 0.009 -1.788 6.561 0.163 0.001 -1.160 C5 PXL 3 PXL C6 C6 C 0 1 Y N N 0.252 -2.157 7.932 1.527 -0.002 -0.952 C6 PXL 4 PXL N1 N1 N 0 1 Y N N 1.280 -3.114 8.238 2.030 0.002 0.266 N1 PXL 5 PXL C2 C2 C 0 1 Y N N 2.073 -3.710 7.207 1.269 0.009 1.340 C2 PXL 6 PXL C3 C3 C 0 1 Y N N 1.844 -3.362 5.823 -0.115 0.006 1.231 C3 PXL 7 PXL C4 C4 C 0 1 Y N N 0.810 -2.385 5.499 -0.693 0.008 -0.050 C4 PXL 8 PXL C4A C4A C 0 1 N N N 0.530 -1.973 4.048 -2.155 0.011 -0.222 C4A PXL 9 PXL O4A O4A O 0 1 N N N 1.221 -2.498 3.158 -2.880 0.018 0.749 O4A PXL 10 PXL O3 O3 O 0 1 N N N 2.622 -3.955 4.819 -0.895 0.013 2.340 O3 PXL 11 PXL C2A C2A C 0 1 N N N 3.156 -4.718 7.578 1.908 0.013 2.705 C2A PXL 12 PXL HP4 HP4 H 0 1 N N N -2.498 0.283 7.122 0.275 -0.014 -4.381 HP4 PXL 13 PXL H5A1 1H5A H 0 0 N N N -0.651 0.115 5.665 -1.011 -0.892 -2.701 H5A1 PXL 14 PXL H5A2 2H5A H 0 0 N N N -1.753 -1.148 5.401 -1.006 0.887 -2.709 H5A2 PXL 15 PXL H6 H6 H 0 1 N N N -0.346 -1.709 8.743 2.193 -0.007 -1.802 H6 PXL 16 PXL H4A H4A H 0 1 N N N -0.203 -1.266 3.625 -2.582 0.008 -1.214 H4A PXL 17 PXL HO3 HO3 H 0 1 N N N 2.472 -3.726 3.909 -1.062 -0.911 2.570 HO3 PXL 18 PXL H2A1 1H2A H 0 0 N N N 2.692 -5.531 8.184 2.065 1.042 3.029 H2A1 PXL 19 PXL H2A2 2H2A H 0 0 N N N 3.774 -5.182 6.775 1.255 -0.495 3.414 H2A2 PXL 20 PXL H2A3 3H2A H 0 0 N N N 3.838 -4.248 8.324 2.867 -0.502 2.659 H2A3 PXL 21 # # 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 PXL OP4 C5A SING N N 1 PXL OP4 HP4 SING N N 2 PXL C5A C5 SING N N 3 PXL C5A H5A1 SING N N 4 PXL C5A H5A2 SING N N 5 PXL C5 C6 DOUB Y N 6 PXL C5 C4 SING Y N 7 PXL C6 N1 SING Y N 8 PXL C6 H6 SING N N 9 PXL N1 C2 DOUB Y N 10 PXL C2 C3 SING Y N 11 PXL C2 C2A SING N N 12 PXL C3 C4 DOUB Y N 13 PXL C3 O3 SING N N 14 PXL C4 C4A SING N N 15 PXL C4A O4A DOUB N N 16 PXL C4A H4A SING N N 17 PXL O3 HO3 SING N N 18 PXL C2A H2A1 SING N N 19 PXL C2A H2A2 SING N N 20 PXL C2A H2A3 SING N N 21 # # 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 PXL SMILES ACDLabs 10.04 "O=Cc1c(cnc(c1O)C)CO" PXL SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO)c(C=O)c1O" PXL SMILES CACTVS 3.341 "Cc1ncc(CO)c(C=O)c1O" PXL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)CO)C=O)O" PXL SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)CO)C=O)O" PXL InChI InChI 1.03 "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" PXL InChIKey InChI 1.03 RADKZDMFGJYCBB-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 PXL "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde" PXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PXL "Create component" 2004-05-24 RCSB PXL "Modify descriptor" 2011-06-04 RCSB PXL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PXL _pdbx_chem_comp_synonyms.name PYRIDOXAL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##