data_A1ISY
# 
_chem_comp.id                                    A1ISY 
_chem_comp.name                                  5-methyl-4-phenyl-1H-pyrazol-3-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-28 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        173.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISY 
_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        9H7J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ISY C1  C1  C 0 1 Y N N N N N -1.156 -0.069 -9.880  -1.561 -1.102 -0.184 C1  A1ISY 1  
A1ISY C2  C2  C 0 1 Y N N N N N 0.001  0.002  -9.008  -0.760 -0.013 -0.001 C2  A1ISY 2  
A1ISY C3  C3  C 0 1 Y N N N N N 0.001  0.003  -7.555  0.724  -0.004 -0.001 C3  A1ISY 3  
A1ISY C4  C4  C 0 1 Y N N N N N 0.871  -0.854 -6.894  1.419  0.684  -0.993 C4  A1ISY 4  
A1ISY C5  C5  C 0 1 Y N N N N N 0.868  -0.868 -5.510  2.799  0.688  -0.988 C5  A1ISY 5  
A1ISY C6  C6  C 0 1 Y N N N N N 0.001  0.001  -4.840  3.492  0.010  -0.001 C6  A1ISY 6  
A1ISY C7  C7  C 0 1 Y N N N N N -0.858 0.879  -5.510  2.807  -0.675 0.986  C7  A1ISY 7  
A1ISY C8  C8  C 0 1 Y N N N N N -0.860 0.866  -6.894  1.426  -0.680 0.995  C8  A1ISY 8  
A1ISY C9  C9  C 0 1 Y N N N N N 1.118  0.076  -9.916  -1.602 1.107  0.188  C9  A1ISY 9  
A1ISY N1  N1  N 0 1 Y N N N N N 0.732  0.071  -11.177 -2.845 0.694  0.119  N1  A1ISY 10 
A1ISY N2  N2  N 0 1 Y N N N N N -0.663 -0.057 -11.113 -2.841 -0.685 -0.119 N2  A1ISY 11 
A1ISY N   N3  N 0 1 N N N N N N 2.391  0.208  -9.545  -1.184 2.423  0.411  N   A1ISY 12 
A1ISY C   C10 C 0 1 N N N N N N -2.587 -0.199 -9.469  -1.097 -2.515 -0.424 C   A1ISY 13 
A1ISY H1  H1  H 0 1 N N N N N N 1.537  -1.497 -7.449  0.880  1.213  -1.764 H1  A1ISY 14 
A1ISY H2  H2  H 0 1 N N N N N N 1.519  -1.533 -4.961  3.340  1.221  -1.756 H2  A1ISY 15 
A1ISY H3  H3  H 0 1 N N N N N N -0.006 -0.006 -3.760  4.572  0.016  -0.001 H3  A1ISY 16 
A1ISY H4  H4  H 0 1 N N N N N N -1.503 1.550  -4.961  3.352  -1.202 1.755  H4  A1ISY 17 
A1ISY H5  H5  H 0 1 N N N N N N -1.520 1.516  -7.449  0.892  -1.211 1.768  H5  A1ISY 18 
A1ISY H7  H7  H 0 1 N N N N N N 2.968  0.298  -10.357 -0.238 2.631  0.446  H7  A1ISY 19 
A1ISY H8  H8  H 0 1 N N N N N N 2.489  1.024  -8.975  -1.841 3.127  0.530  H8  A1ISY 20 
A1ISY H9  H9  H 0 1 N N N N N N -2.845 -1.264 -9.368  -0.984 -3.027 0.532  H9  A1ISY 21 
A1ISY H10 H10 H 0 1 N N N N N N -2.739 0.308  -8.505  -1.832 -3.041 -1.033 H10 A1ISY 22 
A1ISY H11 H11 H 0 1 N N N N N N -3.231 0.263  -10.232 -0.139 -2.500 -0.943 H11 A1ISY 23 
A1ISY H6  H6  H 0 1 N N N N N N -1.238 -0.133 -11.927 -3.626 -1.247 -0.215 H6  A1ISY 24 
# 
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 
A1ISY N1 N2  SING Y N 1  
A1ISY N1 C9  DOUB Y N 2  
A1ISY N2 C1  SING Y N 3  
A1ISY C9 N   SING N N 4  
A1ISY C9 C2  SING Y N 5  
A1ISY C1 C   SING N N 6  
A1ISY C1 C2  DOUB Y N 7  
A1ISY C2 C3  SING N N 8  
A1ISY C3 C4  DOUB Y N 9  
A1ISY C3 C8  SING Y N 10 
A1ISY C4 C5  SING Y N 11 
A1ISY C8 C7  DOUB Y N 12 
A1ISY C5 C6  DOUB Y N 13 
A1ISY C7 C6  SING Y N 14 
A1ISY C4 H1  SING N N 15 
A1ISY C5 H2  SING N N 16 
A1ISY C6 H3  SING N N 17 
A1ISY C7 H4  SING N N 18 
A1ISY C8 H5  SING N N 19 
A1ISY N  H7  SING N N 20 
A1ISY N  H8  SING N N 21 
A1ISY C  H9  SING N N 22 
A1ISY C  H10 SING N N 23 
A1ISY C  H11 SING N N 24 
A1ISY N2 H6  SING N N 25 
# 
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 
A1ISY InChI            InChI                1.06  "InChI=1S/C10H11N3/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)" 
A1ISY InChIKey         InChI                1.06  UMDNRKCXSUJMCY-UHFFFAOYSA-N                                                    
A1ISY SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]nc(N)c1c2ccccc2"                                                       
A1ISY SMILES           CACTVS               3.385 "Cc1[nH]nc(N)c1c2ccccc2"                                                       
A1ISY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n[nH]1)N)c2ccccc2"                                                     
A1ISY SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n[nH]1)N)c2ccccc2"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ISY 
_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-methyl-4-phenyl-1~{H}-pyrazol-3-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 
A1ISY "Create component" 2024-10-28 PDBE 
A1ISY "Initial release"  2025-03-12 RCSB 
# 
