data_W3U
# 
_chem_comp.id                                    W3U 
_chem_comp.name                                  "1-benzyl-1H-pyrazole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        202.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W3U 
_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        5SUF 
_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 
W3U N1  N1  N 0 1 Y N N 0.624  13.375 -36.738 -0.442 -1.311 -0.263 N1  W3U 1  
W3U C7  C1  C 0 1 Y N N -0.599 14.693 -35.430 -1.383 0.653  -0.720 C7  W3U 2  
W3U C8  C2  C 0 1 Y N N -1.270 13.557 -35.659 -2.287 -0.135 -0.034 C8  W3U 3  
W3U C9  C3  C 0 1 Y N N -0.488 12.742 -36.458 -1.646 -1.367 0.233  C9  W3U 4  
W3U O1  O1  O 0 1 N N N -3.025 14.197 -34.524 -4.433 -0.638 1.019  O1  W3U 5  
W3U C1  C4  C 0 1 Y N N 0.493  16.984 -39.464 3.556  1.188  1.098  C1  W3U 6  
W3U C5  C5  C 0 1 Y N N 2.632  16.001 -39.814 3.938  -1.038 0.304  C5  W3U 7  
W3U C6  C6  C 0 1 N N N 1.597  15.493 -36.261 0.966  0.395  -1.531 C6  W3U 8  
W3U C4  C7  C 0 1 Y N N 2.653  15.608 -38.501 2.865  -0.914 -0.559 C4  W3U 9  
W3U C3  C8  C 0 1 Y N N 1.583  15.906 -37.675 2.135  0.259  -0.590 C3  W3U 10 
W3U C2  C9  C 0 1 Y N N 0.501  16.588 -38.151 2.484  1.313  0.235  C2  W3U 11 
W3U C10 C10 C 0 1 N N N -2.588 13.284 -35.190 -3.660 0.237  0.347  C10 W3U 12 
W3U O   O2  O 0 1 N N N -3.086 12.208 -35.505 -4.095 1.334  0.057  O   W3U 13 
W3U N   N2  N 0 1 Y N N 0.556  14.543 -36.113 -0.255 -0.060 -0.862 N   W3U 14 
W3U C   C11 C 0 1 Y N N 1.539  16.696 -40.285 4.282  0.013  1.134  C   W3U 15 
W3U H1  H1  H 0 1 N N N -0.911 15.538 -34.834 -1.553 1.658  -1.076 H1  W3U 16 
W3U H2  H2  H 0 1 N N N -0.751 11.750 -36.795 -2.079 -2.207 0.756  H2  W3U 17 
W3U H3  H3  H 0 1 N N N -3.901 13.982 -34.227 -5.327 -0.348 1.248  H3  W3U 18 
W3U H4  H4  H 0 1 N N N -0.354 17.531 -39.851 3.829  2.011  1.743  H4  W3U 19 
W3U H5  H5  H 0 1 N N N 3.459  15.770 -40.469 4.508  -1.955 0.328  H5  W3U 20 
W3U H6  H6  H 0 1 N N N 2.566  15.039 -36.007 0.853  1.439  -1.823 H6  W3U 21 
W3U H7  H7  H 0 1 N N N 1.416  16.360 -35.609 1.142  -0.213 -2.419 H7  W3U 22 
W3U H8  H8  H 0 1 N N N 3.503  15.067 -38.112 2.599  -1.733 -1.211 H8  W3U 23 
W3U H9  H9  H 0 1 N N N -0.335 16.812 -37.505 1.919  2.233  0.204  H9  W3U 24 
W3U H10 H10 H 0 1 N N N 1.513  17.015 -41.316 5.120  -0.084 1.808  H10 W3U 25 
# 
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 
W3U C   C5  DOUB Y N 1  
W3U C   C1  SING Y N 2  
W3U C5  C4  SING Y N 3  
W3U C1  C2  DOUB Y N 4  
W3U C4  C3  DOUB Y N 5  
W3U C2  C3  SING Y N 6  
W3U C3  C6  SING N N 7  
W3U N1  C9  DOUB Y N 8  
W3U N1  N   SING Y N 9  
W3U C9  C8  SING Y N 10 
W3U C6  N   SING N N 11 
W3U N   C7  SING Y N 12 
W3U C8  C7  DOUB Y N 13 
W3U C8  C10 SING N N 14 
W3U O   C10 DOUB N N 15 
W3U C10 O1  SING N N 16 
W3U C7  H1  SING N N 17 
W3U C9  H2  SING N N 18 
W3U O1  H3  SING N N 19 
W3U C1  H4  SING N N 20 
W3U C5  H5  SING N N 21 
W3U C6  H6  SING N N 22 
W3U C6  H7  SING N N 23 
W3U C4  H8  SING N N 24 
W3U C2  H9  SING N N 25 
W3U C   H10 SING N N 26 
# 
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 
W3U SMILES           ACDLabs              12.01 "O=C(O)c1cn(Cc2ccccc2)nc1"                                                            
W3U InChI            InChI                1.06  "InChI=1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)" 
W3U InChIKey         InChI                1.06  KGDOHXYALMXHLF-UHFFFAOYSA-N                                                           
W3U SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cnn(Cc2ccccc2)c1"                                                            
W3U SMILES           CACTVS               3.385 "OC(=O)c1cnn(Cc2ccccc2)c1"                                                            
W3U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2cc(cn2)C(=O)O"                                                          
W3U SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2cc(cn2)C(=O)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 
W3U "SYSTEMATIC NAME" ACDLabs              12.01 "1-benzyl-1H-pyrazole-4-carboxylic acid"     
W3U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(phenylmethyl)pyrazole-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W3U "Create component" 2022-09-02 RCSB 
W3U "Initial release"  2022-11-02 RCSB 
# 
