data_WVK
# 
_chem_comp.id                                    WVK 
_chem_comp.name                                  "(2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-16 
_chem_comp.pdbx_modified_date                    2024-03-01 
_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                        231.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WVK 
_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        8UK6 
_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 
WVK S   S1  S 0 1 Y N N N N N 55.630 18.163 14.253 3.688  1.191  -0.000 S   WVK 1  
WVK C1  C1  C 0 1 N N N N N N 55.097 21.356 13.484 0.737  0.163  0.000  C1  WVK 2  
WVK N1  N1  N 0 1 Y N N N N N 55.167 24.312 9.896  -3.835 1.379  0.000  N1  WVK 3  
WVK C2  C2  C 0 1 N N N N N N 55.024 20.841 14.708 1.689  -0.805 0.000  C2  WVK 4  
WVK N2  N2  N 0 1 Y N N N N N 54.759 25.401 11.992 -3.256 -0.859 -0.000 N2  WVK 5  
WVK C3  C3  C 0 1 Y N N N N N 55.192 19.508 15.233 3.059  -0.450 0.000  C3  WVK 6  
WVK C4  C4  C 0 1 Y N N N N N 55.086 19.139 16.559 4.109  -1.332 0.000  C4  WVK 7  
WVK C5  C5  C 0 1 Y N N N N N 55.376 17.761 16.756 5.336  -0.713 -0.000 C5  WVK 8  
WVK C6  C6  C 0 1 Y N N N N N 55.681 17.126 15.606 5.298  0.625  -0.000 C6  WVK 9  
WVK C7  C7  C 0 1 Y N N N N N 54.961 24.319 11.222 -2.920 0.422  0.000  C7  WVK 10 
WVK C8  C8  C 0 1 Y N N N N N 55.194 25.518 9.311  -5.124 1.082  0.000  C8  WVK 11 
WVK C9  C9  C 0 1 Y N N N N N 55.018 26.697 10.000 -5.511 -0.249 -0.000 C9  WVK 12 
WVK N   N3  N 0 1 N N N N N N 55.037 23.093 11.858 -1.576 0.769  0.000  N   WVK 13 
WVK C   C10 C 0 1 N N N N N N 54.907 22.788 13.170 -0.631 -0.192 0.000  C   WVK 14 
WVK O   O1  O 0 1 N N N N N N 54.632 23.633 14.035 -0.957 -1.365 0.000  O   WVK 15 
WVK C10 C11 C 0 1 Y N N N N N 54.799 26.579 11.353 -4.527 -1.225 -0.001 C10 WVK 16 
WVK H1  H1  H 0 1 N N N N N N 55.309 20.684 12.666 1.026  1.203  0.000  H1  WVK 17 
WVK H2  H2  H 0 1 N N N N N N 54.790 21.573 15.467 1.400  -1.846 0.000  H2  WVK 18 
WVK H3  H3  H 0 1 N N N N N N 54.814 19.818 17.354 3.984  -2.405 0.001  H3  WVK 19 
WVK H4  H4  H 0 1 N N N N N N 55.354 17.276 17.721 6.263  -1.266 0.000  H4  WVK 20 
WVK H5  H5  H 0 1 N N N N N N 55.930 16.077 15.548 6.170  1.262  -0.001 H5  WVK 21 
WVK H6  H6  H 0 1 N N N N N N 55.362 25.567 8.245  -5.866 1.867  0.001  H6  WVK 22 
WVK H7  H7  H 0 1 N N N N N N 55.050 27.658 9.507  -6.557 -0.520 0.000  H7  WVK 23 
WVK H8  H8  H 0 1 N N N N N N 55.215 22.314 11.257 -1.317 1.704  0.000  H8  WVK 24 
WVK H9  H9  H 0 1 N N N N N N 54.652 27.480 11.929 -4.795 -2.271 -0.001 H9  WVK 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 
WVK C8  N1  DOUB Y N 1  
WVK C8  C9  SING Y N 2  
WVK N1  C7  SING Y N 3  
WVK C9  C10 DOUB Y N 4  
WVK C7  N   SING N N 5  
WVK C7  N2  DOUB Y N 6  
WVK C10 N2  SING Y N 7  
WVK N   C   SING N N 8  
WVK C   C1  SING N N 9  
WVK C   O   DOUB N N 10 
WVK C1  C2  DOUB N E 11 
WVK S   C3  SING Y N 12 
WVK S   C6  SING Y N 13 
WVK C2  C3  SING N N 14 
WVK C3  C4  DOUB Y N 15 
WVK C6  C5  DOUB Y N 16 
WVK C4  C5  SING Y N 17 
WVK C1  H1  SING N N 18 
WVK C2  H2  SING N N 19 
WVK C4  H3  SING N N 20 
WVK C5  H4  SING N N 21 
WVK C6  H5  SING N N 22 
WVK C8  H6  SING N N 23 
WVK C9  H7  SING N N 24 
WVK N   H8  SING N N 25 
WVK C10 H9  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 
WVK SMILES           ACDLabs              12.01 "O=C(/C=C/c1cccs1)Nc1ncccn1"                                                                  
WVK InChI            InChI                1.06  "InChI=1S/C11H9N3OS/c15-10(5-4-9-3-1-8-16-9)14-11-12-6-2-7-13-11/h1-8H,(H,12,13,14,15)/b5-4+" 
WVK InChIKey         InChI                1.06  YHXZJZATPFHLGR-SNAWJCMRSA-N                                                                   
WVK SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ncccn1)\C=C\c2sccc2"                                                                  
WVK SMILES           CACTVS               3.385 "O=C(Nc1ncccn1)C=Cc2sccc2"                                                                    
WVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)/C=C/C(=O)Nc2ncccn2"                                                                
WVK SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)C=CC(=O)Nc2ncccn2"                                                                  
# 
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 
WVK "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide"   
WVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-~{N}-pyrimidin-2-yl-3-thiophen-2-yl-prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WVK "Create component" 2023-10-16 RCSB 
WVK "Initial release"  2024-03-06 RCSB 
# 
