data_W7U
# 
_chem_comp.id                                    W7U 
_chem_comp.name                                  "(5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 Cl N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        256.752 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W7U 
_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        7FYI 
_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 
W7U C1   C1  C  0 1 N N R 5.560 5.222 16.302 -4.791 0.838  0.283  C1   W7U 1  
W7U N2   N1  N  0 1 N N N 6.467 5.986 17.041 -4.403 -0.576 0.145  N2   W7U 2  
W7U C3   C2  C  0 1 N N N 4.284 5.496 16.816 -3.437 1.575  0.313  C3   W7U 3  
W7U O4   O1  O  0 1 N N N 6.035 4.422 15.300 -5.570 1.260  -0.838 O4   W7U 4  
W7U N5   N2  N  0 1 N N N 5.848 6.779 17.930 -3.013 -0.655 0.100  N5   W7U 5  
W7U C6   C3  C  0 1 N N N 7.886 5.919 16.852 -5.326 -1.711 0.069  C6   W7U 6  
W7U C7   C4  C  0 1 N N N 4.511 6.510 17.836 -2.419 0.464  0.184  C7   W7U 7  
W7U C8   C5  C  0 1 N N N 3.480 7.200 18.646 -0.924 0.656  0.160  C8   W7U 8  
W7U S9   S1  S  0 1 N N N 3.108 6.334 20.168 -0.110 -0.956 -0.008 S9   W7U 9  
W7U C10  C6  C  0 1 Y N N 4.354 6.788 21.202 1.601  -0.537 -0.017 C10  W7U 10 
W7U C11  C7  C  0 1 Y N N 4.191 6.339 22.507 2.562  -1.534 -0.134 C11  W7U 11 
W7U C12  C8  C  0 1 Y N N 5.480 7.547 20.860 1.993  0.793  0.086  C12  W7U 12 
W7U C13  C9  C  0 1 Y N N 5.144 6.632 23.472 3.902  -1.202 -0.141 C13  W7U 13 
W7U C14  C10 C  0 1 Y N N 6.444 7.843 21.813 3.335  1.118  0.078  C14  W7U 14 
W7U C15  C11 C  0 1 Y N N 6.278 7.380 23.111 4.289  0.122  -0.032 C15  W7U 15 
W7U CL16 CL1 CL 0 0 N N N 7.496 7.731 24.234 5.976  0.535  -0.040 CL16 W7U 16 
W7U H1   H1  H  0 1 N N N 5.672 4.394 17.018 -5.336 0.998  1.214  H1   W7U 17 
W7U H2   H2  H  0 1 N N N 3.621 5.880 16.027 -3.358 2.265  -0.527 H2   W7U 18 
W7U H17  H3  H  0 1 N N N 3.841 4.592 17.259 -3.309 2.104  1.257  H17  W7U 19 
W7U H18  H4  H  0 1 N N N 5.311 3.966 14.888 -6.400 0.775  -0.944 H18  W7U 20 
W7U H19  H5  H  0 1 N N N 8.382 6.614 17.545 -5.584 -1.900 -0.974 H19  W7U 21 
W7U H21  H6  H  0 1 N N N 8.234 4.894 17.049 -4.850 -2.595 0.491  H21  W7U 22 
W7U H20  H7  H  0 1 N N N 8.131 6.197 15.816 -6.232 -1.481 0.631  H20  W7U 23 
W7U H22  H8  H  0 1 N N N 3.843 8.208 18.894 -0.653 1.290  -0.684 H22  W7U 24 
W7U H23  H9  H  0 1 N N N 2.558 7.278 18.051 -0.604 1.130  1.088  H23  W7U 25 
W7U H24  H10 H  0 1 N N N 3.319 5.759 22.771 2.260  -2.568 -0.218 H24  W7U 26 
W7U H25  H11 H  0 1 N N N 5.599 7.904 19.848 1.249  1.570  0.172  H25  W7U 27 
W7U H26  H12 H  0 1 N N N 5.016 6.289 24.488 4.649  -1.977 -0.232 H26  W7U 28 
W7U H27  H13 H  0 1 N N N 7.313 8.427 21.548 3.640  2.151  0.158  H27  W7U 29 
# 
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 
W7U C1  N2   SING N N 1  
W7U C1  C3   SING N N 2  
W7U C1  O4   SING N N 3  
W7U N2  N5   SING N N 4  
W7U N2  C6   SING N N 5  
W7U C3  C7   SING N N 6  
W7U N5  C7   DOUB N N 7  
W7U C7  C8   SING N N 8  
W7U C8  S9   SING N N 9  
W7U S9  C10  SING N N 10 
W7U C10 C11  DOUB Y N 11 
W7U C10 C12  SING Y N 12 
W7U C11 C13  SING Y N 13 
W7U C12 C14  DOUB Y N 14 
W7U C13 C15  DOUB Y N 15 
W7U C14 C15  SING Y N 16 
W7U C15 CL16 SING N N 17 
W7U C1  H1   SING N N 18 
W7U C3  H2   SING N N 19 
W7U C3  H17  SING N N 20 
W7U O4  H18  SING N N 21 
W7U C6  H19  SING N N 22 
W7U C6  H21  SING N N 23 
W7U C6  H20  SING N N 24 
W7U C8  H22  SING N N 25 
W7U C8  H23  SING N N 26 
W7U C11 H24  SING N N 27 
W7U C12 H25  SING N N 28 
W7U C13 H26  SING N N 29 
W7U C14 H27  SING N N 30 
# 
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 
W7U SMILES           ACDLabs              12.01 "CN1N=C(CSc2ccc(Cl)cc2)CC1O"                                                                
W7U InChI            InChI                1.06  "InChI=1S/C11H13ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-5,11,15H,6-7H2,1H3" 
W7U InChIKey         InChI                1.06  SEHNKXYOITWYIH-UHFFFAOYSA-N                                                                 
W7U SMILES_CANONICAL CACTVS               3.385 "CN1N=C(CSc2ccc(Cl)cc2)C[C@H]1O"                                                            
W7U SMILES           CACTVS               3.385 "CN1N=C(CSc2ccc(Cl)cc2)C[CH]1O"                                                             
W7U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(CC(=N1)CSc2ccc(cc2)Cl)O"                                                              
W7U SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(CC(=N1)CSc2ccc(cc2)Cl)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 
W7U "SYSTEMATIC NAME" ACDLabs              12.01 "(5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol" 
W7U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3,4-dihydropyrazol-3-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 
W7U "Create component" 2023-05-09 RCSB 
W7U "Initial release"  2023-06-14 RCSB 
# 
