data_A1IIB
# 
_chem_comp.id                                    A1IIB 
_chem_comp.name                                  "methyl 1H-imidazole-5-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-16 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        126.113 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIB 
_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        9G4K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IIB C01 C1 C 0 1 N N N N N N 35.843 -20.833 -6.626 3.210  -0.498 0.001  C01 A1IIB 1  
A1IIB O02 O1 O 0 1 N N N N N N 36.623 -19.614 -6.373 1.784  -0.771 0.001  O02 A1IIB 2  
A1IIB C03 C2 C 0 1 N N N N N N 37.640 -19.704 -5.447 0.957  0.294  -0.001 C03 A1IIB 3  
A1IIB O09 O2 O 0 1 N N N N N N 38.429 -20.691 -5.438 1.416  1.420  -0.002 O09 A1IIB 4  
A1IIB C04 C3 C 0 1 Y N N N N N 37.736 -18.685 -4.504 -0.495 0.094  -0.001 C04 A1IIB 5  
A1IIB N08 N1 N 0 1 Y N N N N N 36.914 -17.611 -4.222 -1.166 -1.114 -0.000 N08 A1IIB 6  
A1IIB C07 C4 C 0 1 Y N N N N N 37.462 -16.998 -3.164 -2.481 -0.835 -0.000 C07 A1IIB 7  
A1IIB N06 N2 N 0 1 Y N N N N N 38.625 -17.627 -2.818 -2.646 0.464  -0.001 N06 A1IIB 8  
A1IIB C05 C5 C 0 1 Y N N N N N 38.759 -18.668 -3.635 -1.457 1.067  0.004  C05 A1IIB 9  
A1IIB H1  H1 H 0 1 N N N N N N 35.070 -20.624 -7.380 3.470  0.075  0.890  H1  A1IIB 10 
A1IIB H2  H2 H 0 1 N N N N N N 36.511 -21.625 -6.995 3.760  -1.439 0.002  H2  A1IIB 11 
A1IIB H3  H3 H 0 1 N N N N N N 35.365 -21.163 -5.692 3.471  0.074  -0.890 H3  A1IIB 12 
A1IIB H4  H4 H 0 1 N N N N N N 36.081 -17.346 -4.708 -0.764 -1.997 0.000  H4  A1IIB 13 
A1IIB H5  H5 H 0 1 N N N N N N 37.047 -16.137 -2.661 -3.276 -1.566 0.000  H5  A1IIB 14 
A1IIB H7  H7 H 0 1 N N N N N N 39.564 -19.387 -3.604 -1.284 2.133  0.008  H7  A1IIB 15 
# 
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 
A1IIB C01 O02 SING N N 1  
A1IIB O02 C03 SING N N 2  
A1IIB C03 O09 DOUB N N 3  
A1IIB C03 C04 SING N N 4  
A1IIB C04 N08 SING Y N 5  
A1IIB C04 C05 DOUB Y N 6  
A1IIB N08 C07 SING Y N 7  
A1IIB C05 N06 SING Y N 8  
A1IIB C07 N06 DOUB Y N 9  
A1IIB C01 H1  SING N N 10 
A1IIB C01 H2  SING N N 11 
A1IIB C01 H3  SING N N 12 
A1IIB N08 H4  SING N N 13 
A1IIB C07 H5  SING N N 14 
A1IIB C05 H7  SING N N 15 
# 
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 
A1IIB InChI            InChI                1.06  "InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)" 
A1IIB InChIKey         InChI                1.06  DVLGIQNHKLWSRU-UHFFFAOYSA-N                                
A1IIB SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1[nH]cnc1"                                        
A1IIB SMILES           CACTVS               3.385 "COC(=O)c1[nH]cnc1"                                        
A1IIB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cnc[nH]1"                                        
A1IIB SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cnc[nH]1"                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IIB 
_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        "methyl 1~{H}-imidazole-5-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIB "Create component" 2024-07-16 PDBE 
A1IIB "Initial release"  2025-07-30 RCSB 
# 
