data_1VK
# 
_chem_comp.id                                    1VK 
_chem_comp.name                                  "(4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-02-21 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        189.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1VK 
_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        4OYI 
_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 
1VK C2  C1 C 0 1 Y N N 17.249 20.536 -0.915 -2.660 0.278  0.001  C2  1VK 1  
1VK C6  C2 C 0 1 Y N N 18.009 21.729 -1.114 -1.214 -0.041 0.001  C6  1VK 2  
1VK C7  C3 C 0 1 N N N 17.467 23.034 -1.577 -0.060 0.888  0.001  C7  1VK 3  
1VK C10 C4 C 0 1 Y N N 17.694 25.453 -2.043 2.408  1.227  0.000  C10 1VK 4  
1VK C11 C5 C 0 1 Y N N 18.305 26.678 -1.893 3.691  0.722  0.000  C11 1VK 5  
1VK C12 C6 C 0 1 Y N N 19.403 26.805 -1.070 3.900  -0.646 -0.001 C12 1VK 6  
1VK C13 C7 C 0 1 Y N N 19.892 25.707 -0.396 2.824  -1.517 -0.001 C13 1VK 7  
1VK C14 C8 C 0 1 Y N N 19.284 24.473 -0.542 1.535  -1.026 -0.000 C14 1VK 8  
1VK N1  N1 N 0 1 N N N 15.916 20.371 -1.105 -3.275 1.522  -0.003 N1  1VK 9  
1VK N3  N2 N 0 1 Y N N 18.039 19.585 -0.509 -3.214 -0.912 0.001  N3  1VK 10 
1VK O4  O1 O 0 1 Y N N 19.290 20.161 -0.448 -2.352 -1.758 0.001  O4  1VK 11 
1VK N5  N3 N 0 1 Y N N 19.258 21.489 -0.826 -1.212 -1.357 0.000  N5  1VK 12 
1VK O8  O2 O 0 1 N N N 16.385 23.033 -2.159 -0.247 2.088  0.002  O8  1VK 13 
1VK C9  C9 C 0 1 Y N N 18.177 24.334 -1.368 1.317  0.354  0.000  C9  1VK 14 
1VK H17 H1 H 0 1 N N N 16.834 25.359 -2.689 2.246  2.295  0.005  H17 1VK 15 
1VK H18 H2 H 0 1 N N N 17.923 27.540 -2.421 4.535  1.396  0.000  H18 1VK 16 
1VK H19 H3 H 0 1 N N N 19.881 27.766 -0.953 4.907  -1.036 -0.002 H19 1VK 17 
1VK H20 H4 H 0 1 N N N 20.753 25.810 0.248  2.994  -2.583 -0.002 H20 1VK 18 
1VK H21 H5 H 0 1 N N N 19.672 23.616 -0.012 0.697  -1.706 -0.001 H21 1VK 19 
1VK H15 H6 H 0 1 N N N 15.662 19.429 -0.886 -4.243 1.585  -0.007 H15 1VK 20 
1VK H16 H7 H 0 1 N N N 15.414 20.998 -0.509 -2.737 2.329  -0.003 H16 1VK 21 
# 
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 
1VK O8  C7  DOUB N N 1  
1VK C10 C11 DOUB Y N 2  
1VK C10 C9  SING Y N 3  
1VK C11 C12 SING Y N 4  
1VK C7  C9  SING N N 5  
1VK C7  C6  SING N N 6  
1VK C9  C14 DOUB Y N 7  
1VK C6  C2  SING Y N 8  
1VK C6  N5  DOUB Y N 9  
1VK N1  C2  SING N N 10 
1VK C12 C13 DOUB Y N 11 
1VK C2  N3  DOUB Y N 12 
1VK N5  O4  SING Y N 13 
1VK C14 C13 SING Y N 14 
1VK N3  O4  SING Y N 15 
1VK C10 H17 SING N N 16 
1VK C11 H18 SING N N 17 
1VK C12 H19 SING N N 18 
1VK C13 H20 SING N N 19 
1VK C14 H21 SING N N 20 
1VK N1  H15 SING N N 21 
1VK N1  H16 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 
1VK SMILES           ACDLabs              12.01 "O=C(c1ccccc1)c2nonc2N"                                                    
1VK InChI            InChI                1.03  "InChI=1S/C9H7N3O2/c10-9-7(11-14-12-9)8(13)6-4-2-1-3-5-6/h1-5H,(H2,10,12)" 
1VK InChIKey         InChI                1.03  FSUWRFXTSWSYPV-UHFFFAOYSA-N                                                
1VK SMILES_CANONICAL CACTVS               3.385 "Nc1nonc1C(=O)c2ccccc2"                                                    
1VK SMILES           CACTVS               3.385 "Nc1nonc1C(=O)c2ccccc2"                                                    
1VK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=O)c2c(non2)N"                                                
1VK SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=O)c2c(non2)N"                                                
# 
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 
1VK "SYSTEMATIC NAME" ACDLabs              12.01 "(4-amino-1,2,5-oxadiazol-3-yl)(phenyl)methanone"  
1VK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1VK "Create component"  2014-02-21 RCSB 
1VK "Initial release"   2014-04-02 RCSB 
1VK "Modify descriptor" 2014-09-05 RCSB 
# 
