data_A1CDS
# 
_chem_comp.id                                    A1CDS 
_chem_comp.name                                  "2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        203.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CDS 
_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        7IB2 
_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 
A1CDS N1   N1  N 0 1 N N N N N N 4.491  -39.775 54.934 -2.384 2.408  0.028  N1   A1CDS 1  
A1CDS C4   C1  C 0 1 Y N N N N N 7.873  -40.102 54.025 0.499  0.270  0.125  C4   A1CDS 2  
A1CDS C5   C2  C 0 1 Y N N N N N 9.232  -40.653 53.884 1.947  -0.036 0.023  C5   A1CDS 3  
A1CDS C6   C3  C 0 1 Y N N N N N 9.652  -41.719 54.679 2.403  -1.336 0.231  C6   A1CDS 4  
A1CDS C7   C4  C 0 1 Y N N N N N 10.949 -42.193 54.589 3.751  -1.616 0.135  C7   A1CDS 5  
A1CDS C8   C5  C 0 1 Y N N N N N 11.838 -41.616 53.706 4.649  -0.608 -0.167 C8   A1CDS 6  
A1CDS C10  C6  C 0 1 Y N N N N N 10.142 -40.080 52.995 2.856  0.973  -0.288 C10  A1CDS 7  
A1CDS N12  N2  N 0 1 Y N N N N N 6.334  -38.624 54.069 -1.679 0.088  0.397  N12  A1CDS 8  
A1CDS C13  C7  C 0 1 N N N N N N 5.758  -37.299 53.862 -2.994 -0.504 0.660  C13  A1CDS 9  
A1CDS C14  C8  C 0 1 N N N N N N 5.497  -36.569 55.165 -3.610 -0.981 -0.656 C14  A1CDS 10 
A1CDS C2   C9  C 0 1 Y N N N N N 5.765  -39.747 54.545 -1.434 1.394  0.117  C2   A1CDS 11 
A1CDS C3   C10 C 0 1 Y N N N N N 6.721  -40.728 54.534 -0.093 1.533  -0.061 C3   A1CDS 12 
A1CDS C9   C11 C 0 1 Y N N N N N 11.434 -40.559 52.912 4.202  0.684  -0.375 C9   A1CDS 13 
A1CDS N11  N3  N 0 1 Y N N N N N 7.637  -38.818 53.740 -0.456 -0.593 0.399  N11  A1CDS 14 
A1CDS O15  O1  O 0 1 N N N N N N 6.698  -36.136 55.783 -4.892 -1.558 -0.400 O15  A1CDS 15 
A1CDS H1B  H1  H 0 1 N N N N N N 4.260  -40.694 55.253 -3.322 2.208  0.173  H1B  A1CDS 16 
A1CDS H1A  H2  H 0 1 N N N N N N 4.355  -39.120 55.677 -2.107 3.316  -0.174 H1A  A1CDS 17 
A1CDS H6   H3  H 0 1 N N N N N N 8.960  -42.178 55.370 1.703  -2.124 0.468  H6   A1CDS 18 
A1CDS H7   H4  H 0 1 N N N N N N 11.266 -43.017 55.212 4.106  -2.623 0.297  H7   A1CDS 19 
A1CDS H8   H5  H 0 1 N N N N N N 12.849 -41.990 53.635 5.704  -0.831 -0.241 H8   A1CDS 20 
A1CDS H10  H6  H 0 1 N N N N N N 9.834  -39.257 52.368 2.507  1.982  -0.455 H10  A1CDS 21 
A1CDS H13B H7  H 0 0 N N N N N N 6.456  -36.702 53.257 -2.883 -1.350 1.337  H13B A1CDS 22 
A1CDS H13A H8  H 0 0 N N N N N N 4.806  -37.409 53.322 -3.644 0.243  1.115  H13A A1CDS 23 
A1CDS H14A H9  H 0 0 N N N N N N 4.867  -35.691 54.960 -3.722 -0.135 -1.334 H14A A1CDS 24 
A1CDS H14B H10 H 0 0 N N N N N N 4.969  -37.247 55.852 -2.961 -1.728 -1.112 H14B A1CDS 25 
A1CDS H3   H11 H 0 1 N N N N N N 6.614  -41.756 54.847 0.425  2.450  -0.302 H3   A1CDS 26 
A1CDS H9   H12 H 0 1 N N N N N N 12.132 -40.106 52.224 4.907  1.466  -0.616 H9   A1CDS 27 
A1CDS H15  H13 H 0 1 N N N N N N 6.493  -35.685 56.593 -5.343 -1.883 -1.192 H15  A1CDS 28 
# 
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 
A1CDS C9  C10  DOUB Y N 1  
A1CDS C9  C8   SING Y N 2  
A1CDS C10 C5   SING Y N 3  
A1CDS C8  C7   DOUB Y N 4  
A1CDS N11 C4   DOUB Y N 5  
A1CDS N11 N12  SING Y N 6  
A1CDS C13 N12  SING N N 7  
A1CDS C13 C14  SING N N 8  
A1CDS C5  C4   SING N N 9  
A1CDS C5  C6   DOUB Y N 10 
A1CDS C4  C3   SING Y N 11 
A1CDS N12 C2   SING Y N 12 
A1CDS C3  C2   DOUB Y N 13 
A1CDS C2  N1   SING N N 14 
A1CDS C7  C6   SING Y N 15 
A1CDS C14 O15  SING N N 16 
A1CDS N1  H1B  SING N N 17 
A1CDS N1  H1A  SING N N 18 
A1CDS C6  H6   SING N N 19 
A1CDS C7  H7   SING N N 20 
A1CDS C8  H8   SING N N 21 
A1CDS C10 H10  SING N N 22 
A1CDS C13 H13B SING N N 23 
A1CDS C13 H13A SING N N 24 
A1CDS C14 H14A SING N N 25 
A1CDS C14 H14B SING N N 26 
A1CDS C3  H3   SING N N 27 
A1CDS C9  H9   SING N N 28 
A1CDS O15 H15  SING N N 29 
# 
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 
A1CDS SMILES           ACDLabs              14.52   "OCCn1nc(cc1N)c1ccccc1"                                                            
A1CDS InChI            InChI                1.06    "InChI=1S/C11H13N3O/c12-11-8-10(13-14(11)6-7-15)9-4-2-1-3-5-9/h1-5,8,15H,6-7,12H2" 
A1CDS InChIKey         InChI                1.06    VWHSJZHUWWEFAC-UHFFFAOYSA-N                                                        
A1CDS SMILES_CANONICAL CACTVS               3.385   "Nc1cc(nn1CCO)c2ccccc2"                                                            
A1CDS SMILES           CACTVS               3.385   "Nc1cc(nn1CCO)c2ccccc2"                                                            
A1CDS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)c2cc(n(n2)CCO)N"                                                        
A1CDS SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)c2cc(n(n2)CCO)N"                                                        
# 
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 
A1CDS "SYSTEMATIC NAME" ACDLabs              14.52   "2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethan-1-ol" 
A1CDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(5-azanyl-3-phenyl-pyrazol-1-yl)ethanol"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CDS "Create component" 2025-05-21 RCSB 
A1CDS "Initial release"  2025-11-12 RCSB 
# 
