data_YXN
# 
_chem_comp.id                                    YXN 
_chem_comp.name                                  "4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-03 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        201.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YXN 
_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        8G69 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
YXN C15 C1  C 0 1 Y N N 4.853  -13.736 27.778 -1.251 0.800  -0.512 C15 YXN 1  
YXN C12 C2  C 0 1 Y N N 7.117  -14.022 28.570 -3.338 -0.291 -0.055 C12 YXN 2  
YXN C14 C3  C 0 1 Y N N 6.191  -14.042 27.517 -2.631 0.801  -0.543 C14 YXN 3  
YXN C11 C4  C 0 1 Y N N 6.653  -13.720 29.835 -2.655 -1.384 0.465  C11 YXN 4  
YXN C10 C5  C 0 1 Y N N 5.306  -13.416 30.083 -1.275 -1.382 0.500  C10 YXN 5  
YXN C9  C6  C 0 1 Y N N 4.405  -13.424 29.054 -0.569 -0.293 0.008  C9  YXN 6  
YXN C4  C7  C 0 1 Y N N 1.122  -12.416 30.030 2.911  0.335  0.277  C4  YXN 7  
YXN C5  C8  C 0 1 Y N N 0.949  -13.705 29.486 2.906  -0.996 -0.154 C5  YXN 8  
YXN C6  C9  C 0 1 N N N -0.372 -14.437 29.345 4.124  -1.847 -0.405 C6  YXN 9  
YXN C3  C10 C 0 1 Y N N 2.445  -12.084 29.941 1.625  0.742  0.388  C3  YXN 10 
YXN C2  C11 C 0 1 N N N 3.213  -10.892 30.353 1.159  2.105  0.828  C2  YXN 11 
YXN C1  C12 C 0 1 N N N 2.291  -9.714  30.549 1.234  3.075  -0.353 C1  YXN 12 
YXN N7  N1  N 0 1 Y N N 2.158  -14.149 29.043 1.662  -1.374 -0.302 N7  YXN 13 
YXN N8  N2  N 0 1 Y N N 3.017  -13.188 29.338 0.833  -0.296 0.034  N8  YXN 14 
YXN N13 N3  N 0 1 N N N 8.513  -14.371 28.298 -4.735 -0.293 -0.091 N13 YXN 15 
YXN H1  H1  H 0 1 N N N 4.146  -13.742 26.962 -0.702 1.647  -0.895 H1  YXN 16 
YXN H2  H2  H 0 1 N N N 6.509  -14.291 26.515 -3.162 1.651  -0.946 H2  YXN 17 
YXN H3  H3  H 0 1 N N N 7.350  -13.718 30.660 -3.204 -2.233 0.844  H3  YXN 18 
YXN H4  H4  H 0 1 N N N 4.981  -13.176 31.085 -0.744 -2.231 0.905  H4  YXN 19 
YXN H5  H5  H 0 1 N N N 0.342  -11.796 30.446 3.786  0.931  0.488  H5  YXN 20 
YXN H6  H6  H 0 1 N N N -0.209 -15.393 28.825 4.397  -2.369 0.512  H6  YXN 21 
YXN H7  H7  H 0 1 N N N -0.793 -14.630 30.343 3.904  -2.576 -1.186 H7  YXN 22 
YXN H8  H8  H 0 1 N N N -1.073 -13.819 28.765 4.952  -1.213 -0.722 H8  YXN 23 
YXN H9  H9  H 0 1 N N N 3.734  -11.105 31.298 0.129  2.042  1.181  H9  YXN 24 
YXN H10 H10 H 0 1 N N N 3.951  -10.649 29.574 1.798  2.465  1.634  H10 YXN 25 
YXN H11 H11 H 0 1 N N N 2.878  -8.835  30.855 0.794  4.031  -0.067 H11 YXN 26 
YXN H12 H12 H 0 1 N N N 1.770  -9.496  29.605 2.276  3.225  -0.635 H12 YXN 27 
YXN H13 H13 H 0 1 N N N 1.553  -9.952  31.329 0.685  2.661  -1.199 H13 YXN 28 
YXN H14 H14 H 0 1 N N N 9.043  -14.310 29.144 -5.228 -1.057 0.246  H14 YXN 29 
YXN H15 H15 H 0 1 N N N 8.560  -15.304 27.942 -5.212 0.470  -0.454 H15 YXN 30 
# 
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 
YXN C14 C15 DOUB Y N 1  
YXN C14 C12 SING Y N 2  
YXN C15 C9  SING Y N 3  
YXN N13 C12 SING N N 4  
YXN C12 C11 DOUB Y N 5  
YXN N7  N8  SING Y N 6  
YXN N7  C5  DOUB Y N 7  
YXN C9  N8  SING N N 8  
YXN C9  C10 DOUB Y N 9  
YXN N8  C3  SING Y N 10 
YXN C6  C5  SING N N 11 
YXN C5  C4  SING Y N 12 
YXN C11 C10 SING Y N 13 
YXN C3  C4  DOUB Y N 14 
YXN C3  C2  SING N N 15 
YXN C2  C1  SING N N 16 
YXN C15 H1  SING N N 17 
YXN C14 H2  SING N N 18 
YXN C11 H3  SING N N 19 
YXN C10 H4  SING N N 20 
YXN C4  H5  SING N N 21 
YXN C6  H6  SING N N 22 
YXN C6  H7  SING N N 23 
YXN C6  H8  SING N N 24 
YXN C2  H9  SING N N 25 
YXN C2  H10 SING N N 26 
YXN C1  H11 SING N N 27 
YXN C1  H12 SING N N 28 
YXN C1  H13 SING N N 29 
YXN N13 H14 SING N N 30 
YXN N13 H15 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 
YXN SMILES           ACDLabs              12.01 "Nc1ccc(cc1)n1nc(C)cc1CC"                                                         
YXN InChI            InChI                1.06  "InChI=1S/C12H15N3/c1-3-11-8-9(2)14-15(11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3" 
YXN InChIKey         InChI                1.06  LAVBGRFHIWCGIQ-UHFFFAOYSA-N                                                       
YXN SMILES_CANONICAL CACTVS               3.385 "CCc1cc(C)nn1c2ccc(N)cc2"                                                         
YXN SMILES           CACTVS               3.385 "CCc1cc(C)nn1c2ccc(N)cc2"                                                         
YXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cc(nn1c2ccc(cc2)N)C"                                                         
YXN SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cc(nn1c2ccc(cc2)N)C"                                                         
# 
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 
YXN "SYSTEMATIC NAME" ACDLabs              12.01 "4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline" 
YXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(5-ethyl-3-methyl-pyrazol-1-yl)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 
YXN "Create component" 2023-03-03 RCSB 
YXN "Initial release"  2023-04-26 RCSB 
# 
