data_A1BA1
# 
_chem_comp.id                                    A1BA1 
_chem_comp.name                                  "methyl 2-formyl-2-phenylhydrazine-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-26 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        194.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BA1 
_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        9DRO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BA1 O1  O1  O 0 1 N N N N N N -33.713 -15.748 -17.004 -2.109 -0.360 -0.958 O1  A1BA1 1  
A1BA1 C1  C1  C 0 1 N N N N N N -33.129 -14.841 -16.093 -3.233 -0.954 -1.659 C1  A1BA1 2  
A1BA1 C2  C2  C 0 1 N N N N N N -32.837 -16.394 -17.897 -2.017 -0.598 0.364  C2  A1BA1 3  
A1BA1 C3  C3  C 0 1 N N N N N N -29.956 -16.198 -19.852 -0.330 1.980  0.075  C3  A1BA1 4  
A1BA1 C4  C4  C 0 1 Y N N N N N -29.642 -17.705 -17.790 1.238  0.193  0.173  C4  A1BA1 5  
A1BA1 C5  C5  C 0 1 Y N N N N N -29.950 -17.881 -16.312 2.195  0.976  -0.459 C5  A1BA1 6  
A1BA1 C6  C6  C 0 1 Y N N N N N -29.328 -18.793 -15.593 3.451  0.460  -0.711 C6  A1BA1 7  
A1BA1 C7  C7  C 0 1 Y N N N N N -28.271 -19.685 -16.230 3.756  -0.835 -0.336 C7  A1BA1 8  
A1BA1 C8  C8  C 0 1 Y N N N N N -27.987 -19.529 -17.505 2.805  -1.618 0.294  C8  A1BA1 9  
A1BA1 C9  C9  C 0 1 Y N N N N N -28.718 -18.466 -18.339 1.548  -1.107 0.550  C9  A1BA1 10 
A1BA1 O2  O2  O 0 1 N N N N N N -33.251 -17.245 -18.620 -2.854 -1.285 0.917  O2  A1BA1 11 
A1BA1 N1  N1  N 0 1 N N N N N N -31.449 -15.979 -17.903 -0.998 -0.076 1.073  N1  A1BA1 12 
A1BA1 N2  N2  N 0 1 N N N N N N -30.363 -16.658 -18.530 -0.033 0.715  0.436  N2  A1BA1 13 
A1BA1 O3  O3  O 0 1 N N N N N N -29.020 -16.673 -20.426 -1.432 2.432  0.302  O3  A1BA1 14 
A1BA1 H3  H1  H 0 1 N N N N N N -33.912 -14.406 -15.455 -4.165 -0.586 -1.229 H3  A1BA1 15 
A1BA1 H1  H2  H 0 1 N N N N N N -32.398 -15.372 -15.465 -3.188 -0.684 -2.714 H1  A1BA1 16 
A1BA1 H2  H3  H 0 1 N N N N N N -32.621 -14.039 -16.649 -3.191 -2.039 -1.559 H2  A1BA1 17 
A1BA1 H5  H4  H 0 1 N N N N N N -30.516 -15.406 -20.327 0.413  2.590  -0.417 H5  A1BA1 18 
A1BA1 H6  H5  H 0 1 N N N N N N -30.690 -17.249 -15.844 1.958  1.988  -0.753 H6  A1BA1 19 
A1BA1 H7  H6  H 0 1 N N N N N N -29.569 -18.909 -14.547 4.196  1.069  -1.203 H7  A1BA1 20 
A1BA1 H8  H7  H 0 1 N N N N N N -27.762 -20.435 -15.643 4.738  -1.237 -0.535 H8  A1BA1 21 
A1BA1 H9  H8  H 0 1 N N N N N N -27.236 -20.152 -17.968 3.046  -2.629 0.586  H9  A1BA1 22 
A1BA1 H10 H9  H 0 1 N N N N N N -28.472 -18.342 -19.383 0.805  -1.719 1.041  H10 A1BA1 23 
A1BA1 H4  H10 H 0 1 N N N N N N -31.231 -15.132 -17.419 -0.931 -0.248 2.026  H4  A1BA1 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 
A1BA1 O3 C3  DOUB N N 1  
A1BA1 C3 N2  SING N N 2  
A1BA1 O2 C2  DOUB N N 3  
A1BA1 N2 N1  SING N N 4  
A1BA1 N2 C4  SING N N 5  
A1BA1 C9 C4  DOUB Y N 6  
A1BA1 C9 C8  SING Y N 7  
A1BA1 N1 C2  SING N N 8  
A1BA1 C2 O1  SING N N 9  
A1BA1 C4 C5  SING Y N 10 
A1BA1 C8 C7  DOUB Y N 11 
A1BA1 O1 C1  SING N N 12 
A1BA1 C5 C6  DOUB Y N 13 
A1BA1 C7 C6  SING Y N 14 
A1BA1 C1 H3  SING N N 15 
A1BA1 C1 H1  SING N N 16 
A1BA1 C1 H2  SING N N 17 
A1BA1 C3 H5  SING N N 18 
A1BA1 C5 H6  SING N N 19 
A1BA1 C6 H7  SING N N 20 
A1BA1 C7 H8  SING N N 21 
A1BA1 C8 H9  SING N N 22 
A1BA1 C9 H10 SING N N 23 
A1BA1 N1 H4  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 
A1BA1 SMILES           ACDLabs              14.52 "O=C(NN(C=O)c1ccccc1)OC"                                                     
A1BA1 InChI            InChI                1.06  "InChI=1S/C9H10N2O3/c1-14-9(13)10-11(7-12)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,13)" 
A1BA1 InChIKey         InChI                1.06  ONYPTZRFIFAKIZ-UHFFFAOYSA-N                                                  
A1BA1 SMILES_CANONICAL CACTVS               3.385 "COC(=O)NN(C=O)c1ccccc1"                                                     
A1BA1 SMILES           CACTVS               3.385 "COC(=O)NN(C=O)c1ccccc1"                                                     
A1BA1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)NN(C=O)c1ccccc1"                                                     
A1BA1 SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)NN(C=O)c1ccccc1"                                                     
# 
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 
A1BA1 "SYSTEMATIC NAME" ACDLabs              14.52 "methyl 2-formyl-2-phenylhydrazine-1-carboxylate" 
A1BA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[methanoyl(phenyl)amino]carbamate"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BA1 "Create component" 2024-09-26 RCSB 
A1BA1 "Modify PCM"       2025-03-03 RCSB 
A1BA1 "Initial release"  2025-03-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BA1 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C3 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
