data_A1IY7
# 
_chem_comp.id                                    A1IY7 
_chem_comp.name                                  "5-(2~{H}-indazol-3-yl)-2-methyl-phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        224.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IY7 
_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        9HZ0 
_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 
A1IY7 C10 C1  C 0 1 Y N N N N N -25.987 6.510  -7.639 4.361  1.072  -0.454 C10 A1IY7 1  
A1IY7 C13 C2  C 0 1 Y N N N N N -24.679 8.069  -5.695 1.776  0.127  -0.026 C13 A1IY7 2  
A1IY7 C15 C3  C 0 1 Y N N N N N -23.094 11.559 -2.414 -2.419 1.451  0.793  C15 A1IY7 3  
A1IY7 C17 C4  C 0 1 N N N N N N -22.760 14.008 -2.915 -4.820 1.147  0.157  C17 A1IY7 4  
A1IY7 C02 C5  C 0 1 Y N N N N N -23.311 12.294 -4.687 -3.048 -0.536 -0.404 C02 A1IY7 5  
A1IY7 C03 C6  C 0 1 Y N N N N N -23.587 10.994 -5.082 -1.735 -0.973 -0.381 C03 A1IY7 6  
A1IY7 C04 C7  C 0 1 Y N N N N N -23.619 9.973  -4.144 -0.754 -0.189 0.229  C04 A1IY7 7  
A1IY7 C05 C8  C 0 1 Y N N N N N -23.920 8.528  -4.551 0.649  -0.647 0.257  C05 A1IY7 8  
A1IY7 C08 C9  C 0 1 Y N N N N N -24.661 6.688  -5.607 2.937  -0.761 0.127  C08 A1IY7 9  
A1IY7 C09 C10 C 0 1 Y N N N N N -25.318 5.898  -6.585 4.226  -0.230 -0.096 C09 A1IY7 10 
A1IY7 C11 C11 C 0 1 Y N N N N N -26.009 7.909  -7.732 3.257  1.911  -0.604 C11 A1IY7 11 
A1IY7 C12 C12 C 0 1 Y N N N N N -25.361 8.687  -6.770 1.990  1.467  -0.399 C12 A1IY7 12 
A1IY7 C14 C13 C 0 1 Y N N N N N -23.370 10.261 -2.811 -1.107 1.026  0.822  C14 A1IY7 13 
A1IY7 C16 C14 C 0 1 Y N N N N N -23.064 12.577 -3.353 -3.388 0.675  0.184  C16 A1IY7 14 
A1IY7 N06 N1  N 0 1 Y N N N N N -23.516 7.463  -3.881 1.076  -1.890 0.561  N06 A1IY7 15 
A1IY7 N07 N2  N 0 1 Y N N N N N -23.954 6.365  -4.508 2.471  -1.947 0.477  N07 A1IY7 16 
A1IY7 O01 O1  O 0 1 N N N N N N -23.281 13.324 -5.637 -4.006 -1.294 -1.001 O01 A1IY7 17 
A1IY7 H5  H1  H 0 1 N N N N N N -26.488 5.910  -8.384 5.351  1.470  -0.622 H5  A1IY7 18 
A1IY7 H9  H2  H 0 1 N N N N N N -22.902 11.777 -1.374 -2.691 2.390  1.252  H9  A1IY7 19 
A1IY7 H11 H3  H 0 1 N N N N N N -21.675 14.183 -2.961 -5.340 0.780  1.041  H11 A1IY7 20 
A1IY7 H12 H4  H 0 1 N N N N N N -23.274 14.713 -3.585 -4.843 2.237  0.148  H12 A1IY7 21 
A1IY7 H10 H5  H 0 1 N N N N N N -23.112 14.158 -1.884 -5.311 0.766  -0.738 H10 A1IY7 22 
A1IY7 H2  H6  H 0 1 N N N N N N -23.777 10.776 -6.122 -1.470 -1.915 -0.838 H2  A1IY7 23 
A1IY7 H4  H7  H 0 1 N N N N N N -25.299 4.821  -6.511 5.098  -0.857 0.017  H4  A1IY7 24 
A1IY7 H6  H8  H 0 1 N N N N N N -26.528 8.386  -8.550 3.413  2.941  -0.890 H6  A1IY7 25 
A1IY7 H7  H9  H 0 1 N N N N N N -25.380 9.764  -6.847 1.152  2.138  -0.518 H7  A1IY7 26 
A1IY7 H8  H10 H 0 1 N N N N N N -23.391 9.468  -2.078 -0.353 1.632  1.302  H8  A1IY7 27 
A1IY7 H3  H11 H 0 1 N N N N N N -22.972 7.476  -3.042 0.501  -2.634 0.799  H3  A1IY7 28 
A1IY7 H1  H12 H 0 1 N N N N N N -23.079 14.147 -5.207 -4.132 -1.099 -1.940 H1  A1IY7 29 
# 
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 
A1IY7 C02 O01 SING N N 1  
A1IY7 C03 C02 DOUB Y N 2  
A1IY7 C04 C03 SING Y N 3  
A1IY7 N06 C05 SING Y N 4  
A1IY7 N07 N06 SING Y N 5  
A1IY7 C08 N07 DOUB Y N 6  
A1IY7 C09 C08 SING Y N 7  
A1IY7 C10 C09 DOUB Y N 8  
A1IY7 C11 C10 SING Y N 9  
A1IY7 C12 C11 DOUB Y N 10 
A1IY7 C13 C12 SING Y N 11 
A1IY7 C05 C04 SING N N 12 
A1IY7 C14 C04 DOUB Y N 13 
A1IY7 C15 C14 SING Y N 14 
A1IY7 C16 C15 DOUB Y N 15 
A1IY7 C17 C16 SING N N 16 
A1IY7 C02 C16 SING Y N 17 
A1IY7 C05 C13 DOUB Y N 18 
A1IY7 C08 C13 SING Y N 19 
A1IY7 C10 H5  SING N N 20 
A1IY7 C15 H9  SING N N 21 
A1IY7 C17 H11 SING N N 22 
A1IY7 C17 H12 SING N N 23 
A1IY7 C17 H10 SING N N 24 
A1IY7 C03 H2  SING N N 25 
A1IY7 C09 H4  SING N N 26 
A1IY7 C11 H6  SING N N 27 
A1IY7 C12 H7  SING N N 28 
A1IY7 C14 H8  SING N N 29 
A1IY7 N06 H3  SING N N 30 
A1IY7 O01 H1  SING N N 31 
# 
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 
A1IY7 InChI            InChI                1.06  "InChI=1S/C14H12N2O/c1-9-6-7-10(8-13(9)17)14-11-4-2-3-5-12(11)15-16-14/h2-8,17H,1H3,(H,15,16)" 
A1IY7 InChIKey         InChI                1.06  NWZPHRUFHASTQV-UHFFFAOYSA-N                                                                    
A1IY7 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1O)c2[nH]nc3ccccc23"                                                                 
A1IY7 SMILES           CACTVS               3.385 "Cc1ccc(cc1O)c2[nH]nc3ccccc23"                                                                 
A1IY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1O)c2c3ccccc3n[nH]2"                                                                 
A1IY7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1O)c2c3ccccc3n[nH]2"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IY7 
_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        "5-(2~{H}-indazol-3-yl)-2-methyl-phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IY7 "Create component" 2025-01-22 PDBE 
A1IY7 "Modify PCM"       2025-01-22 PDBE 
A1IY7 "Initial release"  2025-06-04 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IY7 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_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               C17 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
