data_A1IDH
# 
_chem_comp.id                                    A1IDH 
_chem_comp.name                                  "3-[1-(2-oxidanylideneethyl)-1,2,3-triazol-4-yl]propanal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-05 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        199.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9FJ3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IDH C02 C1 C 0 1 N N N N N N -52.803 -38.597 -1.847 3.979  -0.108 -0.082 C02 A1IDH 1  
A1IDH C03 C2 C 0 1 N N N N N N -52.240 -39.839 -1.157 2.934  -0.508 0.927  C03 A1IDH 2  
A1IDH C07 C3 C 0 1 Y N N N N N -51.149 -40.630 -3.220 0.533  -0.883 0.301  C07 A1IDH 3  
A1IDH C08 C4 C 0 1 Y N N N N N -49.823 -41.037 -3.582 -0.466 -0.086 -0.144 C08 A1IDH 4  
A1IDH C09 C5 C 0 1 N N N N N N -49.370 -41.504 -4.965 -1.877 -0.503 -0.468 C09 A1IDH 5  
A1IDH C10 C6 C 0 1 N N N N N N -48.177 -42.459 -4.899 -2.860 0.354  0.331  C10 A1IDH 6  
A1IDH C11 C7 C 0 1 N N N N N N -46.869 -41.770 -4.508 -4.271 -0.064 0.006  C11 A1IDH 7  
A1IDH N04 N1 N 0 1 Y N N N N N -51.103 -40.310 -1.927 1.613  -0.084 0.456  N04 A1IDH 8  
A1IDH N05 N2 N 0 1 Y N N N N N -49.866 -40.479 -1.485 1.281  1.113  0.120  N05 A1IDH 9  
A1IDH N06 N3 N 0 1 Y N N N N N -49.088 -40.919 -2.462 0.045  1.147  -0.237 N06 A1IDH 10 
A1IDH O01 O1 O 0 1 N N N N N N -52.081 -37.666 -2.015 3.655  0.475  -1.089 O01 A1IDH 11 
A1IDH O12 O2 O 0 1 N N N N N N -46.708 -40.600 -4.648 -4.470 -0.956 -0.784 O12 A1IDH 12 
A1IDH H2  H2 H 0 1 N N N N N N -53.011 -40.623 -1.114 2.945  -1.590 1.053  H2  A1IDH 13 
A1IDH H3  H3 H 0 1 N N N N N N -51.919 -39.584 -0.136 3.150  -0.029 1.883  H3  A1IDH 14 
A1IDH H4  H4 H 0 1 N N N N N N -52.013 -40.591 -3.866 0.477  -1.944 0.497  H4  A1IDH 15 
A1IDH H5  H5 H 0 1 N N N N N N -49.084 -40.623 -5.559 -2.060 -0.367 -1.534 H5  A1IDH 16 
A1IDH H6  H6 H 0 1 N N N N N N -50.209 -42.020 -5.455 -2.015 -1.553 -0.207 H6  A1IDH 17 
A1IDH H7  H7 H 0 1 N N N N N N -48.396 -43.240 -4.155 -2.677 0.218  1.397  H7  A1IDH 18 
A1IDH H8  H8 H 0 1 N N N N N N -48.045 -42.922 -5.888 -2.722 1.403  0.070  H8  A1IDH 19 
A1IDH O1  O3 O 0 1 N Y N N N N ?       ?       ?      5.271  -0.396 0.140  O1  A1IDH 20 
A1IDH O2  O4 O 0 1 N Y N N N N ?       ?       ?      -5.306 0.555  0.594  O2  A1IDH 21 
A1IDH H1  H1 H 0 1 N Y N N N N ?       ?       ?      5.905  -0.120 -0.536 H1  A1IDH 22 
A1IDH H9  H9 H 0 1 N Y N N N N ?       ?       ?      -6.193 0.253  0.354  H9  A1IDH 23 
# 
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 
A1IDH C09 C10 SING N N 1  
A1IDH C09 C08 SING N N 2  
A1IDH C10 C11 SING N N 3  
A1IDH O12 C11 DOUB N N 4  
A1IDH C08 C07 DOUB Y N 5  
A1IDH C08 N06 SING Y N 6  
A1IDH C07 N04 SING Y N 7  
A1IDH N06 N05 DOUB Y N 8  
A1IDH O01 C02 DOUB N N 9  
A1IDH N04 N05 SING Y N 10 
A1IDH N04 C03 SING N N 11 
A1IDH C02 C03 SING N N 12 
A1IDH C03 H2  SING N N 13 
A1IDH C03 H3  SING N N 14 
A1IDH C07 H4  SING N N 15 
A1IDH C09 H5  SING N N 16 
A1IDH C09 H6  SING N N 17 
A1IDH C10 H7  SING N N 18 
A1IDH C10 H8  SING N N 19 
A1IDH C02 O1  SING N N 20 
A1IDH C11 O2  SING N N 21 
A1IDH O1  H1  SING N N 22 
A1IDH O2  H9  SING N N 23 
# 
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 
A1IDH InChI            InChI                1.06  "InChI=1S/C7H9N3O4/c11-6(12)2-1-5-3-10(9-8-5)4-7(13)14/h3H,1-2,4H2,(H,11,12)(H,13,14)" 
A1IDH InChIKey         InChI                1.06  RUQZPAOIZOWHEV-UHFFFAOYSA-N                                                            
A1IDH SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCc1cn(CC(O)=O)nn1"                                                             
A1IDH SMILES           CACTVS               3.385 "OC(=O)CCc1cn(CC(O)=O)nn1"                                                             
A1IDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nnn1CC(=O)O)CCC(=O)O"                                                             
A1IDH SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nnn1CC(=O)O)CCC(=O)O"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IDH 
_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        "3-[1-(2-hydroxy-2-oxoethyl)-1,2,3-triazol-4-yl]propanoic 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 
A1IDH "Create component"         2024-06-05 PDBE 
A1IDH "Initial release"          2024-09-18 RCSB 
A1IDH "Modify leaving atom flag" 2024-09-24 PDBE 
A1IDH "Modify PCM"               2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1IDH GLU None Crosslinker "Amino-acid backbone" N-terminal C11 N ? ? 
2 A1IDH LYS None Crosslinker "Amino-acid backbone" N-terminal C02 N ? ? 
# 
