data_A1IAR
# 
_chem_comp.id                                    A1IAR 
_chem_comp.name                                  "3-methyl-2-(prop-2-ynoxymethyl)imidazol-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        165.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAR 
_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        9F65 
_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 
A1IAR C7  C1  C 0 1 Y N N N N N 19.397 3.870 -24.038 2.412  1.325  0.496  C7  A1IAR 1  
A1IAR C8  C2  C 0 1 Y N N N N N 19.946 4.116 -22.858 2.617  -0.008 0.381  C8  A1IAR 2  
A1IAR C10 C3  C 0 1 Y N N N N N 21.431 4.317 -24.297 0.659  0.513  -0.468 C10 A1IAR 3  
A1IAR N12 N1  N 0 1 N N N N N N 19.433 4.106 -21.660 3.740  -0.718 0.808  N12 A1IAR 4  
A1IAR C13 C4  C 0 1 N N N N N N 22.771 4.583 -24.938 -0.691 0.412  -1.130 C13 A1IAR 5  
A1IAR C15 C5  C 0 1 N N N N N N 22.176 6.841 -24.297 -3.017 0.067  -0.661 C15 A1IAR 6  
A1IAR C17 C6  C 0 1 N N N N N N 22.628 7.481 -23.151 -3.963 -0.170 0.441  C17 A1IAR 7  
A1IAR N11 N2  N 0 1 Y N N N N N 20.339 3.987 -24.935 1.211  1.610  -0.030 N11 A1IAR 8  
A1IAR N9  N3  N 0 1 Y N N N N N 21.208 4.408 -23.018 1.509  -0.526 -0.236 N9  A1IAR 9  
A1IAR C14 C7  C 0 1 N N N N N N 22.197 4.767 -21.995 1.277  -1.933 -0.573 C14 A1IAR 10 
A1IAR O16 O1  O 0 1 N N N N N N 23.168 5.950 -24.791 -1.692 0.179  -0.137 O16 A1IAR 11 
A1IAR C18 C8  C 0 1 N N N N N N 22.983 8.001 -22.225 -4.717 -0.359 1.320  C18 A1IAR 12 
A1IAR H1  H1  H 0 1 N N N N N N 18.363 3.619 -24.224 3.095  2.036  0.939  H1  A1IAR 13 
A1IAR H2  H2  H 0 1 N N N N N N 20.139 4.341 -20.992 4.475  -0.252 1.236  H2  A1IAR 14 
A1IAR H3  H3  H 0 1 N N N N N N 18.691 4.775 -21.610 3.786  -1.678 0.676  H3  A1IAR 15 
A1IAR H4  H4  H 0 1 N N N N N N 22.707 4.344 -26.010 -0.909 1.342  -1.654 H4  A1IAR 16 
A1IAR H5  H5  H 0 1 N N N N N N 23.527 3.940 -24.464 -0.687 -0.414 -1.841 H5  A1IAR 17 
A1IAR H6  H6  H 0 1 N N N N N N 21.949 7.593 -25.067 -3.060 -0.766 -1.363 H6  A1IAR 18 
A1IAR H7  H7  H 0 1 N N N N N N 21.265 6.273 -24.059 -3.283 0.990  -1.176 H7  A1IAR 19 
A1IAR H8  H8  H 0 1 N N N N N N 21.719 4.763 -21.004 1.654  -2.132 -1.577 H8  A1IAR 20 
A1IAR H9  H9  H 0 1 N N N N N N 23.020 4.037 -22.008 1.797  -2.569 0.143  H9  A1IAR 21 
A1IAR H10 H10 H 0 1 N N N N N N 22.594 5.771 -22.206 0.208  -2.144 -0.538 H10 A1IAR 22 
A1IAR H11 H11 H 0 1 N N N N N N 23.319 8.493 -21.348 -5.392 -0.529 2.107  H11 A1IAR 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 
A1IAR C13 O16 SING N N 1  
A1IAR C13 C10 SING N N 2  
A1IAR N11 C10 DOUB Y N 3  
A1IAR N11 C7  SING Y N 4  
A1IAR O16 C15 SING N N 5  
A1IAR C10 N9  SING Y N 6  
A1IAR C15 C17 SING N N 7  
A1IAR C7  C8  DOUB Y N 8  
A1IAR C17 C18 TRIP N N 9  
A1IAR N9  C8  SING Y N 10 
A1IAR N9  C14 SING N N 11 
A1IAR C8  N12 SING N N 12 
A1IAR C7  H1  SING N N 13 
A1IAR N12 H2  SING N N 14 
A1IAR N12 H3  SING N N 15 
A1IAR C13 H4  SING N N 16 
A1IAR C13 H5  SING N N 17 
A1IAR C15 H6  SING N N 18 
A1IAR C15 H7  SING N N 19 
A1IAR C14 H8  SING N N 20 
A1IAR C14 H9  SING N N 21 
A1IAR C14 H10 SING N N 22 
A1IAR C18 H11 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 
A1IAR InChI            InChI                1.06  "InChI=1S/C8H11N3O/c1-3-4-12-6-8-10-5-7(9)11(8)2/h1,5H,4,6,9H2,2H3" 
A1IAR InChIKey         InChI                1.06  JGQPVNNBPSNUGF-UHFFFAOYSA-N                                         
A1IAR SMILES_CANONICAL CACTVS               3.385 "Cn1c(N)cnc1COCC#C"                                                 
A1IAR SMILES           CACTVS               3.385 "Cn1c(N)cnc1COCC#C"                                                 
A1IAR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(cnc1COCC#C)N"                                                 
A1IAR SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(cnc1COCC#C)N"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IAR 
_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-methyl-2-(prop-2-ynoxymethyl)imidazol-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAR "Create component" 2024-05-08 PDBE 
A1IAR "Modify PCM"       2024-09-27 PDBE 
A1IAR "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IAR 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
