data_A1AYS
# 
_chem_comp.id                                    A1AYS 
_chem_comp.name                                  "(3M)-3-(3-fluoro-4-methoxyphenyl)-4-methyl-1H-pyrazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        206.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYS 
_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        7HC1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AYS C1  C1  C 0 1 N N N N N N 6.381 -15.523 -27.254 4.431  1.276  -0.347 C1  A1AYS 1  
A1AYS N1  N1  N 0 1 Y N N N N N 4.497 -10.035 -23.442 -2.592 1.417  0.502  N1  A1AYS 2  
A1AYS O1  O1  O 0 1 N N N N N N 7.097 -15.280 -26.050 3.721  0.074  -0.041 O1  A1AYS 3  
A1AYS C2  C2  C 0 1 Y N N N N N 6.855 -14.107 -25.412 2.364  0.149  -0.009 C2  A1AYS 4  
A1AYS N2  N2  N 0 1 Y N N N N N 4.520 -8.884  -22.708 -3.948 1.092  0.372  N2  A1AYS 5  
A1AYS C3  C3  C 0 1 Y N N N N N 7.821 -13.201 -25.005 1.732  1.356  -0.268 C3  A1AYS 6  
A1AYS C4  C4  C 0 1 Y N N N N N 7.455 -12.042 -24.350 0.354  1.436  -0.236 C4  A1AYS 7  
A1AYS C5  C5  C 0 1 Y N N N N N 6.121 -11.755 -24.089 -0.402 0.303  0.055  C5  A1AYS 8  
A1AYS C6  C6  C 0 1 Y N N N N N 5.768 -10.511 -23.391 -1.884 0.387  0.089  C6  A1AYS 9  
A1AYS C7  C7  C 0 1 Y N N N N N 5.754 -8.653  -22.207 -4.035 -0.159 -0.128 C7  A1AYS 10 
A1AYS C8  C8  C 0 1 Y N N N N N 6.577 -9.677  -22.627 -2.780 -0.622 -0.315 C8  A1AYS 11 
A1AYS C9  C9  C 0 1 N N N N N N 8.026 -9.806  -22.304 -2.405 -1.977 -0.857 C9  A1AYS 12 
A1AYS C10 C10 C 0 1 Y N N N N N 5.144 -12.658 -24.492 0.234  -0.909 0.315  C10 A1AYS 13 
A1AYS C11 C11 C 0 1 Y N N N N N 5.522 -13.813 -25.131 1.612  -0.985 0.277  C11 A1AYS 14 
A1AYS F1  F1  F 0 1 N N N N N N 4.570 -14.702 -25.512 2.231  -2.161 0.522  F1  A1AYS 15 
A1AYS H3  H1  H 0 1 N N N N N N 6.671 -16.502 -27.663 5.502  1.077  -0.339 H3  A1AYS 16 
A1AYS H2  H2  H 0 1 N N N N N N 5.301 -15.519 -27.045 4.134  1.632  -1.333 H2  A1AYS 17 
A1AYS H1  H3  H 0 1 N N N N N N 6.616 -14.736 -27.986 4.197  2.036  0.399  H1  A1AYS 18 
A1AYS H6  H4  H 0 1 N N N N N N 3.729 -8.291  -22.561 -4.695 1.666  0.603  H6  A1AYS 19 
A1AYS H4  H5  H 0 1 N N N N N N 8.864 -13.402 -25.201 2.318  2.235  -0.493 H4  A1AYS 20 
A1AYS H5  H6  H 0 1 N N N N N N 8.219 -11.347 -24.035 -0.137 2.377  -0.437 H5  A1AYS 21 
A1AYS H7  H7  H 0 1 N N N N N N 6.044 -7.816  -21.589 -4.948 -0.695 -0.342 H7  A1AYS 22 
A1AYS H8  H8  H 0 1 N N N N N N 8.145 -10.381 -21.374 -2.315 -2.685 -0.034 H8  A1AYS 23 
A1AYS H10 H9  H 0 1 N N N N N N 8.540 -10.327 -23.126 -3.177 -2.318 -1.547 H10 A1AYS 24 
A1AYS H9  H10 H 0 1 N N N N N N 8.463 -8.805  -22.174 -1.453 -1.907 -1.383 H9  A1AYS 25 
A1AYS H11 H11 H 0 1 N N N N N N 4.100 -12.454 -24.305 -0.350 -1.789 0.541  H11 A1AYS 26 
# 
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 
A1AYS C1  O1  SING N N 1  
A1AYS O1  C2  SING N N 2  
A1AYS C2  C3  DOUB Y N 3  
A1AYS C3  C4  SING Y N 4  
A1AYS C4  C5  DOUB Y N 5  
A1AYS C5  C6  SING N N 6  
A1AYS C6  N1  DOUB Y N 7  
A1AYS N1  N2  SING Y N 8  
A1AYS N2  C7  SING Y N 9  
A1AYS C7  C8  DOUB Y N 10 
A1AYS C8  C9  SING N N 11 
A1AYS C5  C10 SING Y N 12 
A1AYS C10 C11 DOUB Y N 13 
A1AYS C11 F1  SING N N 14 
A1AYS C2  C11 SING Y N 15 
A1AYS C6  C8  SING Y N 16 
A1AYS C1  H3  SING N N 17 
A1AYS C1  H2  SING N N 18 
A1AYS C1  H1  SING N N 19 
A1AYS N2  H6  SING N N 20 
A1AYS C3  H4  SING N N 21 
A1AYS C4  H5  SING N N 22 
A1AYS C7  H7  SING N N 23 
A1AYS C9  H8  SING N N 24 
A1AYS C9  H10 SING N N 25 
A1AYS C9  H9  SING N N 26 
A1AYS C10 H11 SING N N 27 
# 
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 
A1AYS SMILES           ACDLabs              12.01 "COc1ccc(cc1F)c1n[NH]cc1C"                                                           
A1AYS InChI            InChI                1.06  "InChI=1S/C11H11FN2O/c1-7-6-13-14-11(7)8-3-4-10(15-2)9(12)5-8/h3-6H,1-2H3,(H,13,14)" 
A1AYS InChIKey         InChI                1.06  KPUCKYWPTNWIMH-UHFFFAOYSA-N                                                          
A1AYS SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1F)c2n[nH]cc2C"                                                           
A1AYS SMILES           CACTVS               3.385 "COc1ccc(cc1F)c2n[nH]cc2C"                                                           
A1AYS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c[nH]nc1c2ccc(c(c2)F)OC"                                                         
A1AYS SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c[nH]nc1c2ccc(c(c2)F)OC"                                                         
# 
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 
A1AYS "SYSTEMATIC NAME" ACDLabs              12.01 "(3M)-3-(3-fluoro-4-methoxyphenyl)-4-methyl-1H-pyrazole"   
A1AYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(3-fluoranyl-4-methoxy-phenyl)-4-methyl-1~{H}-pyrazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYS "Create component" 2024-07-11 RCSB 
A1AYS "Initial release"  2025-03-26 RCSB 
# 
