data_Q7E
# 
_chem_comp.id                                    Q7E 
_chem_comp.name                                  "(2R)-4-(1H-pyrazol-1-yl)butan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-01 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        140.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q7E 
_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        5SOA 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Q7E N1  N1  N 0 1 Y N N N N N -20.729 -24.333 36.882 1.712  0.940  -0.510 N1  Q7E 1  
Q7E C4  C1  C 0 1 Y N N N N N -21.680 -25.131 38.828 2.235  -1.004 0.435  C4  Q7E 2  
Q7E C5  C2  C 0 1 Y N N N N N -22.669 -24.396 38.151 3.339  -0.223 0.390  C5  Q7E 3  
Q7E C6  C3  C 0 1 Y N N N N N -22.034 -23.921 36.958 2.984  0.990  -0.208 C6  Q7E 4  
Q7E N   N2  N 0 1 Y N N N N N -20.523 -25.075 38.011 1.217  -0.309 -0.114 N   Q7E 5  
Q7E C   C4  C 0 1 N N N N N N -16.023 -25.085 40.238 -3.502 0.667  0.984  C   Q7E 6  
Q7E O   O1  O 0 1 N N N N N N -17.004 -27.000 39.034 -2.907 -0.272 -1.162 O   Q7E 7  
Q7E C1  C5  C 0 1 N N R N N N -16.926 -25.596 39.083 -2.558 -0.267 0.224  C1  Q7E 8  
Q7E C2  C6  C 0 1 N N N N N N -18.338 -25.008 39.197 -1.117 0.223  0.386  C2  Q7E 9  
Q7E C3  C7  C 0 1 N N N N N N -19.255 -25.782 38.239 -0.162 -0.778 -0.269 C3  Q7E 10 
Q7E H9  H1  H 0 1 N N N N N N -21.781 -25.636 39.777 2.178  -2.004 0.838  H9  Q7E 11 
Q7E H10 H2  H 0 1 N N N N N N -23.689 -24.226 38.463 4.321  -0.490 0.751  H10 Q7E 12 
Q7E H11 H3  H 0 1 N N N N N N -22.523 -23.313 36.211 3.646  1.825  -0.389 H11 Q7E 13 
Q7E H1  H4  H 0 1 N N N N N N -16.000 -23.985 40.227 -4.528 0.318  0.869  H1  Q7E 14 
Q7E H2  H5  H 0 1 N N N N N N -16.426 -25.434 41.200 -3.236 0.670  2.042  H2  Q7E 15 
Q7E H   H6  H 0 1 N N N N N N -15.003 -25.474 40.105 -3.415 1.677  0.584  H   Q7E 16 
Q7E H4  H7  H 0 1 N N N N N N -17.566 -27.261 38.314 -2.851 0.596  -1.584 H4  Q7E 17 
Q7E H3  H8  H 0 1 N N N N N N -16.491 -25.228 38.142 -2.645 -1.277 0.624  H3  Q7E 18 
Q7E H5  H9  H 0 1 N N N N N N -18.703 -25.113 40.229 -1.008 1.196  -0.093 H5  Q7E 19 
Q7E H6  H10 H 0 1 N N N N N N -18.322 -23.944 38.920 -0.880 0.311  1.446  H6  Q7E 20 
Q7E H8  H11 H 0 1 N N N N N N -18.739 -25.908 37.276 -0.399 -0.866 -1.329 H8  Q7E 21 
Q7E H7  H12 H 0 1 N N N N N N -19.470 -26.770 38.672 -0.271 -1.751 0.210  H7  Q7E 22 
# 
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 
Q7E C  C1  SING N N 1  
Q7E C1 O   SING N N 2  
Q7E C2 C1  SING N N 3  
Q7E C3 C2  SING N N 4  
Q7E N  C3  SING N N 5  
Q7E N  C4  SING Y N 6  
Q7E C4 C5  DOUB Y N 7  
Q7E C5 C6  SING Y N 8  
Q7E C6 N1  DOUB Y N 9  
Q7E N1 N   SING Y N 10 
Q7E C4 H9  SING N N 11 
Q7E C5 H10 SING N N 12 
Q7E C6 H11 SING N N 13 
Q7E C  H1  SING N N 14 
Q7E C  H2  SING N N 15 
Q7E C  H   SING N N 16 
Q7E O  H4  SING N N 17 
Q7E C1 H3  SING N N 18 
Q7E C2 H5  SING N N 19 
Q7E C2 H6  SING N N 20 
Q7E C3 H8  SING N N 21 
Q7E C3 H7  SING N N 22 
# 
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 
Q7E SMILES           ACDLabs              12.01 "OC(C)CCn1cccn1"                                                   
Q7E InChI            InChI                1.03  "InChI=1S/C7H12N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5,7,10H,3,6H2,1H3" 
Q7E InChIKey         InChI                1.03  JKIATZCBNIISLE-UHFFFAOYSA-N                                        
Q7E SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O)CCn1cccn1"                                              
Q7E SMILES           CACTVS               3.385 "C[CH](O)CCn1cccn1"                                                
Q7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCn1cccn1)O"                                               
Q7E SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCn1cccn1)O"                                                   
# 
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 
Q7E "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-4-(1H-pyrazol-1-yl)butan-2-ol" 
Q7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-4-pyrazol-1-ylbutan-2-ol"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q7E "Create component" 2022-06-01 RCSB 
Q7E "Initial release"  2023-12-20 RCSB 
# 
