data_A1CYY
# 
_chem_comp.id                                    A1CYY 
_chem_comp.name                                  "2-[(1R)-2,2-difluorocyclopropyl]-N-[(1-methyl-1H-indazol-6-yl)methyl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 F2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-17 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        313.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CYY 
_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        9YR6 
_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 
A1CYY C4  C1  C 0 1 Y N N N N N 185.262 162.843 187.048 5.407  -1.140 -0.654 C4  A1CYY 1  
A1CYY C14 C2  C 0 1 N N R N N N 179.091 168.354 187.297 -2.605 -1.036 0.829  C14 A1CYY 2  
A1CYY C5  C3  C 0 1 Y N N N N N 184.162 164.660 186.379 3.768  0.178  0.265  C5  A1CYY 3  
A1CYY C6  C4  C 0 1 Y N N N N N 184.107 163.262 186.340 4.108  -0.525 -0.907 C6  A1CYY 4  
A1CYY C7  C5  C 0 1 Y N N N N N 183.033 162.659 185.696 3.233  -0.514 -1.999 C7  A1CYY 5  
A1CYY C8  C6  C 0 1 Y N N N N N 182.051 163.439 185.113 2.060  0.177  -1.917 C8  A1CYY 6  
A1CYY C9  C7  C 0 1 Y N N N N N 182.110 164.829 185.156 1.725  0.870  -0.760 C9  A1CYY 7  
A1CYY C10 C8  C 0 1 N N N N N N 181.025 165.665 184.527 0.423  1.625  -0.695 C10 A1CYY 8  
A1CYY C12 C9  C 0 1 Y N N N N N 179.421 166.026 186.341 -1.931 1.224  -0.030 C12 A1CYY 9  
A1CYY C13 C10 C 0 1 Y N N N N N 178.792 166.879 187.254 -2.927 0.390  0.463  C13 A1CYY 10 
A1CYY N2  N1  N 0 1 Y N N N N N 185.288 164.984 187.069 4.799  -0.005 1.148  N2  A1CYY 11 
A1CYY N3  N2  N 0 1 Y N N N N N 185.960 163.869 187.478 5.772  -0.815 0.554  N3  A1CYY 12 
A1CYY C1  C11 C 0 1 N N N N N N 185.805 166.306 187.367 4.867  0.551  2.502  C1  A1CYY 13 
A1CYY C15 C12 C 0 1 N N N N N N 178.537 169.317 186.330 -3.687 -1.841 1.552  C15 A1CYY 14 
A1CYY C16 C13 C 0 1 N N N N N N 178.107 169.349 187.722 -3.358 -2.143 0.088  C16 A1CYY 15 
A1CYY C19 C14 C 0 1 Y N N N N N 177.894 166.330 188.159 -4.213 0.870  0.615  C19 A1CYY 16 
A1CYY C20 C15 C 0 1 Y N N N N N 177.624 164.978 188.164 -4.509 2.178  0.279  C20 A1CYY 17 
A1CYY C21 C16 C 0 1 Y N N N N N 178.241 164.153 187.270 -3.520 3.010  -0.212 C21 A1CYY 18 
A1CYY C22 C17 C 0 1 Y N N N N N 179.137 164.667 186.357 -2.232 2.537  -0.367 C22 A1CYY 19 
A1CYY C23 C18 C 0 1 Y N N N N N 183.182 165.439 185.795 2.562  0.874  0.319  C23 A1CYY 20 
A1CYY F17 F1  F 0 1 N N N N N N 176.842 168.973 188.063 -4.293 -1.754 -0.877 F17 A1CYY 21 
A1CYY F18 F2  F 0 1 N N N N N N 178.476 170.377 188.537 -2.662 -3.325 -0.187 F18 A1CYY 22 
A1CYY N11 N3  N 0 1 N N N N N N 180.315 166.516 185.461 -0.628 0.743  -0.181 N11 A1CYY 23 
A1CYY H1  H1  H 0 1 N N N N N N 185.533 161.811 187.213 5.964  -1.757 -1.343 H1  A1CYY 24 
A1CYY H2  H2  H 0 1 N N N N N N 180.121 168.580 187.610 -1.568 -1.228 1.102  H2  A1CYY 25 
A1CYY H3  H3  H 0 1 N N N N N N 182.965 161.582 185.651 3.486  -1.050 -2.902 H3  A1CYY 26 
A1CYY H4  H4  H 0 1 N N N N N N 181.221 162.960 184.614 1.384  0.186  -2.760 H4  A1CYY 27 
A1CYY H5  H5  H 0 1 N N N N N N 181.484 166.304 183.758 0.534  2.483  -0.032 H5  A1CYY 28 
A1CYY H6  H6  H 0 1 N N N N N N 180.298 164.988 184.055 0.152  1.969  -1.693 H6  A1CYY 29 
A1CYY H7  H7  H 0 1 N N N N N N 186.746 166.214 187.929 4.420  -0.151 3.206  H7  A1CYY 30 
A1CYY H8  H8  H 0 1 N N N N N N 185.990 166.848 186.428 5.910  0.721  2.773  H8  A1CYY 31 
A1CYY H9  H9  H 0 1 N N N N N N 185.070 166.859 187.971 4.324  1.495  2.535  H9  A1CYY 32 
A1CYY H10 H10 H 0 1 N N N N N N 179.171 170.123 185.931 -3.361 -2.563 2.300  H10 A1CYY 33 
A1CYY H11 H11 H 0 1 N N N N N N 177.844 168.974 185.548 -4.632 -1.340 1.762  H11 A1CYY 34 
A1CYY H12 H12 H 0 1 N N N N N N 177.398 166.973 188.871 -4.988 0.222  0.998  H12 A1CYY 35 
A1CYY H13 H13 H 0 1 N N N N N N 176.922 164.571 188.877 -5.516 2.551  0.399  H13 A1CYY 36 
A1CYY H14 H14 H 0 1 N N N N N N 178.027 163.094 187.277 -3.755 4.031  -0.474 H14 A1CYY 37 
A1CYY H15 H15 H 0 1 N N N N N N 179.621 164.009 185.650 -1.459 3.187  -0.751 H15 A1CYY 38 
A1CYY H16 H16 H 0 1 N N N N N N 183.249 166.516 185.835 2.291  1.416  1.213  H16 A1CYY 39 
A1CYY H17 H17 H 0 1 N N N N N N 181.015 166.980 186.004 -0.419 -0.174 0.055  H17 A1CYY 40 
# 
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 
A1CYY C10 C9  SING N N 1  
A1CYY C10 N11 SING N N 2  
A1CYY C8  C9  SING Y N 3  
A1CYY C8  C7  DOUB Y N 4  
A1CYY C9  C23 DOUB Y N 5  
A1CYY N11 C12 SING N N 6  
A1CYY C7  C6  SING Y N 7  
A1CYY C23 C5  SING Y N 8  
A1CYY C15 C14 SING N N 9  
A1CYY C15 C16 SING N N 10 
A1CYY C6  C5  DOUB Y N 11 
A1CYY C6  C4  SING Y N 12 
A1CYY C12 C22 DOUB Y N 13 
A1CYY C12 C13 SING Y N 14 
A1CYY C22 C21 SING Y N 15 
A1CYY C5  N2  SING Y N 16 
A1CYY C4  N3  DOUB Y N 17 
A1CYY N2  C1  SING N N 18 
A1CYY N2  N3  SING Y N 19 
A1CYY C13 C14 SING N N 20 
A1CYY C13 C19 DOUB Y N 21 
A1CYY C21 C20 DOUB Y N 22 
A1CYY C14 C16 SING N N 23 
A1CYY C16 F17 SING N N 24 
A1CYY C16 F18 SING N N 25 
A1CYY C19 C20 SING Y N 26 
A1CYY C4  H1  SING N N 27 
A1CYY C14 H2  SING N N 28 
A1CYY C7  H3  SING N N 29 
A1CYY C8  H4  SING N N 30 
A1CYY C10 H5  SING N N 31 
A1CYY C10 H6  SING N N 32 
A1CYY C1  H7  SING N N 33 
A1CYY C1  H8  SING N N 34 
A1CYY C1  H9  SING N N 35 
A1CYY C15 H10 SING N N 36 
A1CYY C15 H11 SING N N 37 
A1CYY C19 H12 SING N N 38 
A1CYY C20 H13 SING N N 39 
A1CYY C21 H14 SING N N 40 
A1CYY C22 H15 SING N N 41 
A1CYY C23 H16 SING N N 42 
A1CYY N11 H17 SING N N 43 
# 
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 
A1CYY SMILES           ACDLabs              14.52   "FC1(F)CC1c1ccccc1NCc1ccc2cnn(C)c2c1"                                                                                               
A1CYY InChI            InChI                1.06    "InChI=1S/C18H17F2N3/c1-23-17-8-12(6-7-13(17)11-22-23)10-21-16-5-3-2-4-14(16)15-9-18(15,19)20/h2-8,11,15,21H,9-10H2,1H3/t15-/m1/s1" 
A1CYY InChIKey         InChI                1.06    XFVSAPGKSJEWES-OAHLLOKOSA-N                                                                                                         
A1CYY SMILES_CANONICAL CACTVS               3.385   "Cn1ncc2ccc(CNc3ccccc3[C@H]4CC4(F)F)cc12"                                                                                           
A1CYY SMILES           CACTVS               3.385   "Cn1ncc2ccc(CNc3ccccc3[CH]4CC4(F)F)cc12"                                                                                            
A1CYY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2cc(ccc2cn1)CNc3ccccc3[C@H]4CC4(F)F"                                                                                           
A1CYY SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2cc(ccc2cn1)CNc3ccccc3C4CC4(F)F"                                                                                               
# 
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 
A1CYY "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(1R)-2,2-difluorocyclopropyl]-N-[(1-methyl-1H-indazol-6-yl)methyl]aniline"         
A1CYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(1~{R})-2,2-bis(fluoranyl)cyclopropyl]-~{N}-[(1-methylindazol-6-yl)methyl]aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CYY "Create component" 2025-10-17 RCSB 
A1CYY "Initial release"  2025-12-03 RCSB 
# 
