data_VNG
# 
_chem_comp.id                                    VNG 
_chem_comp.name                                  "N-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-14 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        312.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VNG 
_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        8QJI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
VNG C4   C1  C 0 1 Y N N N N N -14.311 -19.058 -2.703 2.565  0.317  -0.009 C4   VNG 1  
VNG C6   C2  C 0 1 Y N N N N N -12.312 -18.302 -1.626 0.327  1.180  0.019  C6   VNG 2  
VNG C7   C3  C 0 1 Y N N N N N -12.094 -19.613 -1.223 0.881  2.467  0.051  C7   VNG 3  
VNG C8   C4  C 0 1 Y N N N N N -13.011 -20.576 -1.589 2.252  2.608  0.051  C8   VNG 4  
VNG C15  C5  C 0 1 Y N N N N N -9.872  -13.624 -0.930 -4.824 -0.497 -0.004 C15  VNG 5  
VNG C17  C6  C 0 1 Y N N N N N -8.888  -11.857 -0.555 -6.310 -2.010 -0.029 C17  VNG 6  
VNG C22  C7  C 0 1 N N N N N N -18.270 -18.763 -4.074 7.211  -1.401 -0.411 C22  VNG 7  
VNG C2   C8  C 0 1 N N N N N N -15.899 -17.778 -4.121 4.773  -0.547 -0.147 C2   VNG 8  
VNG N9   N1  N 0 1 Y N N N N N -14.108 -20.325 -2.317 3.043  1.552  0.021  N9   VNG 9  
VNG C11  C9  C 0 1 Y N N N N N -10.275 -17.303 -0.421 -2.062 1.983  0.047  C11  VNG 10 
VNG C12  C10 C 0 1 Y N N N N N -9.634  -16.067 -0.237 -3.367 1.558  0.039  C12  VNG 11 
VNG N16  N2  N 0 1 Y N N N N N -8.824  -13.101 -0.228 -5.012 -1.837 -0.033 N16  VNG 12 
VNG N19  N3  N 0 1 Y N N N N N -10.541 -12.762 -1.644 -6.011 0.058  0.016  N19  VNG 13 
VNG C10  C11 C 0 1 Y N N N N N -11.382 -17.231 -1.239 -1.137 0.984  0.018  C10  VNG 14 
VNG C13  C12 C 0 1 Y N N N N N -10.241 -15.030 -0.913 -3.525 0.207  0.009  C13  VNG 15 
VNG C20  C13 C 0 1 N N N N N N -17.246 -17.923 -4.780 5.716  -1.712 -0.301 C20  VNG 16 
VNG C21  C14 C 0 1 N N N N N N -18.417 -17.273 -4.102 6.651  -2.024 0.870  C21  VNG 17 
VNG C5   C15 C 0 1 Y N N N N N -13.442 -18.011 -2.383 1.198  0.086  -0.012 C5   VNG 18 
VNG N3   N4  N 0 1 N N N N N N -15.488 -18.880 -3.445 3.447  -0.763 -0.045 N3   VNG 19 
VNG O1   O1  O 0 1 N N N N N N -15.247 -16.741 -4.212 5.207  0.585  -0.113 O1   VNG 20 
VNG O18  O2  O 0 1 Y N N N N N -9.870  -11.557 -1.388 -6.870 -0.797 0.002  O18  VNG 21 
VNG S14  S1  S 0 1 Y N N N N N -11.626 -15.604 -1.786 -1.950 -0.574 -0.021 S14  VNG 22 
VNG H7   H1  H 0 1 N N N N N N -11.226 -19.873 -0.636 0.242  3.338  0.075  H7   VNG 23 
VNG H8   H2  H 0 1 N N N N N N -12.835 -21.593 -1.270 2.685  3.597  0.075  H8   VNG 24 
VNG H17  H3  H 0 1 N N N N N N -8.195  -11.118 -0.179 -6.831 -2.957 -0.047 H17  VNG 25 
VNG H22B H4  H 0 0 N N N N N N -18.010 -19.272 -3.134 7.811  -2.038 -1.060 H22B VNG 26 
VNG H22A H5  H 0 0 N N N N N N -18.958 -19.394 -4.655 7.511  -0.354 -0.371 H22A VNG 27 
VNG H11  H6  H 0 1 N N N N N N -9.934  -18.221 0.034  -1.789 3.028  0.069  H11  VNG 28 
VNG H12  H7  H 0 1 N N N N N N -8.752  -15.941 0.374  -4.202 2.242  0.056  H12  VNG 29 
VNG H20  H8  H 0 1 N N N N N N -17.259 -17.945 -5.880 5.334  -2.553 -0.878 H20  VNG 30 
VNG H21B H9  H 0 0 N N N N N N -18.265 -16.688 -3.183 6.883  -3.071 1.063  H21B VNG 31 
VNG H21A H10 H 0 0 N N N N N N -19.213 -16.810 -4.704 6.583  -1.387 1.752  H21A VNG 32 
VNG H5   H11 H 0 1 N N N N N N -13.643 -17.003 -2.715 0.811  -0.922 -0.037 H5   VNG 33 
VNG H3   H12 H 0 1 N N N N N N -16.104 -19.667 -3.480 3.105  -1.669 0.002  H3   VNG 34 
# 
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 
VNG O1  C2   DOUB N N 1  
VNG C2  N3   SING N N 2  
VNG N3  C4   SING N N 3  
VNG C4  C5   DOUB Y N 4  
VNG C5  C6   SING Y N 5  
VNG C6  C7   DOUB Y N 6  
VNG C7  C8   SING Y N 7  
VNG C8  N9   DOUB Y N 8  
VNG C6  C10  SING N N 9  
VNG C10 C11  DOUB Y N 10 
VNG C11 C12  SING Y N 11 
VNG C12 C13  DOUB Y N 12 
VNG C13 S14  SING Y N 13 
VNG C13 C15  SING N N 14 
VNG C15 N16  SING Y N 15 
VNG N16 C17  DOUB Y N 16 
VNG C17 O18  SING Y N 17 
VNG O18 N19  SING Y N 18 
VNG C2  C20  SING N N 19 
VNG C20 C21  SING N N 20 
VNG C21 C22  SING N N 21 
VNG N9  C4   SING Y N 22 
VNG S14 C10  SING Y N 23 
VNG N19 C15  DOUB Y N 24 
VNG C22 C20  SING N N 25 
VNG C7  H7   SING N N 26 
VNG C8  H8   SING N N 27 
VNG C17 H17  SING N N 28 
VNG C22 H22B SING N N 29 
VNG C22 H22A SING N N 30 
VNG C11 H11  SING N N 31 
VNG C12 H12  SING N N 32 
VNG C20 H20  SING N N 33 
VNG C21 H21B SING N N 34 
VNG C21 H21A SING N N 35 
VNG C5  H5   SING N N 36 
VNG N3  H3   SING N N 37 
# 
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 
VNG InChI            InChI                1.06  "InChI=1S/C15H12N4O2S/c20-15(9-1-2-9)18-13-7-10(5-6-16-13)11-3-4-12(22-11)14-17-8-21-19-14/h3-9H,1-2H2,(H,16,18,20)" 
VNG InChIKey         InChI                1.06  MRPLZYZSVZVELT-UHFFFAOYSA-N                                                                                          
VNG SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1cc(ccn1)c2sc(cc2)c3nocn3)C4CC4"                                                                              
VNG SMILES           CACTVS               3.385 "O=C(Nc1cc(ccn1)c2sc(cc2)c3nocn3)C4CC4"                                                                              
VNG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1c2ccnc(c2)NC(=O)C3CC3)c4ncon4"                                                                              
VNG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1c2ccnc(c2)NC(=O)C3CC3)c4ncon4"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           VNG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VNG "Create component" 2023-09-14 PDBE 
VNG "Initial release"  2024-09-04 RCSB 
# 
