data_PXM # _chem_comp.id PXM _chem_comp.name "4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PYRIDOXAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-13 _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 168.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXM _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 1RFT _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 PXM N1 N1 N 0 1 Y N N 40.289 45.598 -2.272 1.895 -0.193 0.824 N1 PXM 1 PXM C2 C2 C 0 1 Y N N 40.459 44.689 -1.247 0.912 -0.060 1.692 C2 PXM 2 PXM C2A C2A C 0 1 N N N 39.239 44.118 -0.547 1.204 -0.150 3.168 C2A PXM 3 PXM C3 C3 C 0 1 Y N N 41.796 44.296 -0.937 -0.387 0.156 1.262 C3 PXM 4 PXM O3 O3 O 0 1 N N N 41.943 43.389 0.052 -1.397 0.293 2.161 O3 PXM 5 PXM C4 C4 C 0 1 Y N N 42.904 44.835 -1.673 -0.642 0.243 -0.102 C4 PXM 6 PXM C5 C5 C 0 1 Y N N 42.625 45.750 -2.797 0.419 0.097 -0.980 C5 PXM 7 PXM C5A C5A C 0 1 N N N 43.819 46.240 -3.657 0.194 0.176 -2.468 C5A PXM 8 PXM O5 O5 O 0 1 N N N 43.394 47.089 -4.680 1.437 -0.005 -3.149 O5 PXM 9 PXM C6 C6 C 0 1 Y N N 41.302 46.147 -3.065 1.687 -0.122 -0.476 C6 PXM 10 PXM C4A C4A C 0 1 N N N 44.239 44.425 -1.331 -2.039 0.483 -0.613 C4A PXM 11 PXM N4 N4 N 0 1 N N N 44.426 43.183 -2.102 -2.714 -0.804 -0.819 N4 PXM 12 PXM H2A1 1H2A H 0 0 N N N 38.566 43.669 -1.314 1.439 0.842 3.553 H2A1 PXM 13 PXM H2A2 2H2A H 0 0 N N N 39.376 43.384 0.281 0.331 -0.545 3.688 H2A2 PXM 14 PXM H2A3 3H2A H 0 0 N N N 38.614 44.963 -0.174 2.054 -0.813 3.330 H2A3 PXM 15 PXM HO3 HO3 H 0 1 N N N 42.833 43.128 0.258 -1.755 -0.591 2.316 HO3 PXM 16 PXM H5A1 1H5A H 0 0 N N N 44.414 45.385 -4.056 -0.219 1.152 -2.722 H5A1 PXM 17 PXM H5A2 2H5A H 0 0 N N N 44.606 46.719 -3.029 -0.503 -0.604 -2.772 H5A2 PXM 18 PXM HO5 HO5 H 0 1 N N N 44.125 47.389 -5.207 1.249 0.052 -4.095 HO5 PXM 19 PXM H6 H6 H 0 1 N N N 41.067 46.864 -3.869 2.519 -0.237 -1.155 H6 PXM 20 PXM H4A1 1H4A H 0 0 N N N 44.424 44.321 -0.236 -1.992 1.024 -1.559 H4A1 PXM 21 PXM H4A2 2H4A H 0 0 N N N 45.020 45.201 -1.508 -2.596 1.073 0.114 H4A2 PXM 22 PXM HN41 1HN4 H 0 0 N N N 44.257 43.278 -3.103 -3.640 -0.595 -1.160 HN41 PXM 23 PXM HN42 2HN4 H 0 0 N N N 45.373 42.892 -1.859 -2.227 -1.270 -1.571 HN42 PXM 24 # # 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 PXM N1 C2 DOUB Y N 1 PXM N1 C6 SING Y N 2 PXM C2 C2A SING N N 3 PXM C2 C3 SING Y N 4 PXM C2A H2A1 SING N N 5 PXM C2A H2A2 SING N N 6 PXM C2A H2A3 SING N N 7 PXM C3 O3 SING N N 8 PXM C3 C4 DOUB Y N 9 PXM O3 HO3 SING N N 10 PXM C4 C5 SING Y N 11 PXM C4 C4A SING N N 12 PXM C5 C5A SING N N 13 PXM C5 C6 DOUB Y N 14 PXM C5A O5 SING N N 15 PXM C5A H5A1 SING N N 16 PXM C5A H5A2 SING N N 17 PXM O5 HO5 SING N N 18 PXM C6 H6 SING N N 19 PXM C4A N4 SING N N 20 PXM C4A H4A1 SING N N 21 PXM C4A H4A2 SING N N 22 PXM N4 HN41 SING N N 23 PXM N4 HN42 SING N N 24 # # 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 PXM SMILES ACDLabs 10.04 "Oc1c(c(cnc1C)CO)CN" PXM SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO)c(CN)c1O" PXM SMILES CACTVS 3.341 "Cc1ncc(CO)c(CN)c1O" PXM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)CO)CN)O" PXM SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)CO)CN)O" PXM InChI InChI 1.03 "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" PXM InChIKey InChI 1.03 NHZMQXZHNVQTQA-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 PXM "SYSTEMATIC NAME" ACDLabs 10.04 "4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol" PXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(aminomethyl)-5-(hydroxymethyl)-2-methyl-pyridin-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PXM "Create component" 2003-11-13 RCSB PXM "Modify descriptor" 2011-06-04 RCSB PXM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PXM _pdbx_chem_comp_synonyms.name PYRIDOXAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##