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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 
PXL InChIKey         InChI                1.02b RADKZDMFGJYCBB-UHFFFAOYAP                                         
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                                             
# 
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 
# 
