data_1VJ
# 
_chem_comp.id                                    1VJ 
_chem_comp.name                                  "ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-02-20 
_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                        291.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1VJ 
_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        4OYB 
_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 
1VJ C1  C1  C 0 1 N N N 15.171 27.036 -7.826 8.247  -0.277 0.010  C1  1VJ 1  
1VJ C2  C2  C 0 1 N N N 15.127 27.088 -6.304 6.981  0.581  0.006  C2  1VJ 2  
1VJ C6  C3  C 0 1 N N N 18.041 27.798 -4.132 3.354  -0.509 -0.002 C6  1VJ 3  
1VJ C8  C4  C 0 1 Y N N 18.652 26.836 -2.007 0.991  -0.239 -0.009 C8  1VJ 4  
1VJ C10 C5  C 0 1 Y N N 20.099 25.884 -0.363 -0.349 -2.234 -0.005 C10 1VJ 5  
1VJ C11 C6  C 0 1 Y N N 19.506 24.653 -0.550 -1.498 -1.470 -0.003 C11 1VJ 6  
1VJ C12 C7  C 0 1 Y N N 18.477 24.505 -1.470 -1.408 -0.076 -0.004 C12 1VJ 7  
1VJ C13 C8  C 0 1 Y N N 18.056 25.614 -2.197 -0.154 0.538  -0.007 C13 1VJ 8  
1VJ C14 C9  C 0 1 N N N 17.787 23.210 -1.729 -2.636 0.746  -0.002 C14 1VJ 9  
1VJ C16 C10 C 0 1 Y N N 18.293 21.908 -1.207 -3.964 0.092  0.001  C16 1VJ 10 
1VJ O3  O1  O 0 1 N N N 16.456 27.422 -5.810 5.812  -0.281 0.004  O3  1VJ 11 
1VJ C4  C11 C 0 1 N N N 16.596 27.582 -4.480 4.612  0.320  0.000  C4  1VJ 12 
1VJ O5  O2  O 0 1 N N N 15.687 27.555 -3.685 4.540  1.527  -0.001 O5  1VJ 13 
1VJ O7  O3  O 0 1 N N N 18.244 27.961 -2.725 2.214  0.354  -0.006 O7  1VJ 14 
1VJ C9  C12 C 0 1 Y N N 19.671 26.980 -1.093 0.892  -1.625 -0.008 C9  1VJ 15 
1VJ O15 O4  O 0 1 N N N 16.760 23.220 -2.400 -2.555 1.958  -0.003 O15 1VJ 16 
1VJ N17 N1  N 0 1 Y N N 19.532 21.691 -0.864 -4.250 -1.192 0.008  N17 1VJ 17 
1VJ O18 O5  O 0 1 Y N N 19.563 20.368 -0.444 -5.450 -1.335 0.009  O18 1VJ 18 
1VJ N19 N2  N 0 1 Y N N 18.349 19.782 -0.531 -6.107 -0.321 0.003  N19 1VJ 19 
1VJ C20 C13 C 0 1 Y N N 17.555 20.703 -0.995 -5.306 0.720  0.003  C20 1VJ 20 
1VJ N21 N3  N 0 1 N N N 16.238 20.487 -1.220 -5.634 2.068  0.003  N21 1VJ 21 
1VJ H22 H1  H 0 1 N N N 14.173 26.784 -8.214 8.257  -0.906 0.901  H22 1VJ 22 
1VJ H24 H2  H 0 1 N N N 15.480 28.016 -8.217 8.262  -0.908 -0.879 H24 1VJ 23 
1VJ H23 H3  H 0 1 N N N 15.892 26.270 -8.146 9.125  0.369  0.012  H23 1VJ 24 
1VJ H25 H4  H 0 1 N N N 14.408 27.855 -5.980 6.966  1.211  0.896  H25 1VJ 25 
1VJ H26 H5  H 0 1 N N N 14.821 26.108 -5.909 6.971  1.209  -0.884 H26 1VJ 26 
1VJ H28 H6  H 0 1 N N N 18.621 26.928 -4.474 3.336  -1.139 -0.892 H28 1VJ 27 
1VJ H27 H7  H 0 1 N N N 18.397 28.702 -4.648 3.331  -1.137 0.888  H27 1VJ 28 
1VJ H30 H8  H 0 1 N N N 20.899 25.993 0.354  -0.420 -3.312 -0.005 H30 1VJ 29 
1VJ H31 H9  H 0 1 N N N 19.843 23.801 0.021  -2.466 -1.949 -0.001 H31 1VJ 30 
1VJ H32 H10 H 0 1 N N N 17.256 25.513 -2.915 -0.078 1.615  -0.008 H32 1VJ 31 
1VJ H29 H11 H 0 1 N N N 20.135 27.944 -0.946 1.787  -2.228 -0.009 H29 1VJ 32 
1VJ H34 H12 H 0 1 N N N 16.008 19.545 -0.977 -4.932 2.738  0.001  H34 1VJ 33 
1VJ H33 H13 H 0 1 N N N 15.697 21.117 -0.662 -6.565 2.341  0.005  H33 1VJ 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 
1VJ C1  C2  SING N N 1  
1VJ C2  O3  SING N N 2  
1VJ O3  C4  SING N N 3  
1VJ C4  C6  SING N N 4  
1VJ C4  O5  DOUB N N 5  
1VJ C6  O7  SING N N 6  
1VJ O7  C8  SING N N 7  
1VJ O15 C14 DOUB N N 8  
1VJ C13 C8  DOUB Y N 9  
1VJ C13 C12 SING Y N 10 
1VJ C8  C9  SING Y N 11 
1VJ C14 C12 SING N N 12 
1VJ C14 C16 SING N N 13 
1VJ C12 C11 DOUB Y N 14 
1VJ N21 C20 SING N N 15 
1VJ C16 C20 SING Y N 16 
1VJ C16 N17 DOUB Y N 17 
1VJ C9  C10 DOUB Y N 18 
1VJ C20 N19 DOUB Y N 19 
1VJ N17 O18 SING Y N 20 
1VJ C11 C10 SING Y N 21 
1VJ N19 O18 SING Y N 22 
1VJ C1  H22 SING N N 23 
1VJ C1  H24 SING N N 24 
1VJ C1  H23 SING N N 25 
1VJ C2  H25 SING N N 26 
1VJ C2  H26 SING N N 27 
1VJ C6  H28 SING N N 28 
1VJ C6  H27 SING N N 29 
1VJ C10 H30 SING N N 30 
1VJ C11 H31 SING N N 31 
1VJ C13 H32 SING N N 32 
1VJ C9  H29 SING N N 33 
1VJ N21 H34 SING N N 34 
1VJ N21 H33 SING N N 35 
# 
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 
1VJ SMILES           ACDLabs              12.01 "O=C(c1cccc(OCC(=O)OCC)c1)c2nonc2N"                                                                          
1VJ InChI            InChI                1.03  "InChI=1S/C13H13N3O5/c1-2-19-10(17)7-20-9-5-3-4-8(6-9)12(18)11-13(14)16-21-15-11/h3-6H,2,7H2,1H3,(H2,14,16)" 
1VJ InChIKey         InChI                1.03  NZZKZVXNXRENSN-UHFFFAOYSA-N                                                                                  
1VJ SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)COc1cccc(c1)C(=O)c2nonc2N"                                                                          
1VJ SMILES           CACTVS               3.385 "CCOC(=O)COc1cccc(c1)C(=O)c2nonc2N"                                                                          
1VJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)COc1cccc(c1)C(=O)c2c(non2)N"                                                                        
1VJ SMILES           "OpenEye OEToolkits" 1.9.2 "CCOC(=O)COc1cccc(c1)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 
1VJ "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl {3-[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy}acetate"      
1VJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1VJ "Create component"  2014-02-20 RCSB 
1VJ "Initial release"   2014-04-02 RCSB 
1VJ "Modify descriptor" 2014-09-05 RCSB 
# 
