data_4HQ
# 
_chem_comp.id                                    4HQ 
_chem_comp.name                                  "(4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-19 
_chem_comp.pdbx_modified_date                    2016-03-11 
_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                        211.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4HQ 
_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        4YQR 
_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 
4HQ N1  N1  N 0 1 N N N -19.023 41.023 -9.382  0.775  0.466  -0.472 N1  4HQ 1  
4HQ N3  N2  N 0 1 Y N N -23.045 41.418 -6.860  -3.538 -0.994 0.190  N3  4HQ 2  
4HQ C4  C1  C 0 1 N N N -17.343 41.371 -11.113 2.274  -1.266 0.365  C4  4HQ 3  
4HQ C5  C2  C 0 1 N N N -19.640 41.596 -8.259  -0.469 0.908  -0.204 C5  4HQ 4  
4HQ C6  C3  C 0 1 Y N N -21.012 41.261 -7.892  -1.593 -0.053 -0.111 C6  4HQ 5  
4HQ C7  C4  C 0 1 Y N N -21.856 42.082 -6.989  -2.996 0.198  0.287  C7  4HQ 6  
4HQ C2  C5  C 0 1 N N N -19.727 40.049 -10.268 1.879  1.410  -0.703 C2  4HQ 7  
4HQ C3  C6  C 0 1 N N N -17.607 41.280 -9.639  1.068  -0.975 -0.534 C3  4HQ 8  
4HQ C1  C7  C 0 1 N N N -19.276 40.118 -11.702 3.052  1.020  0.203  C1  4HQ 9  
4HQ C   C8  C 0 1 N N N -17.398 40.170 -13.168 4.613  -0.761 0.704  C   4HQ 10 
4HQ N2  N3  N 0 1 Y N N -21.740 40.200 -8.232  -1.594 -1.344 -0.362 N2  4HQ 11 
4HQ N   N4  N 0 1 N N N -17.822 40.176 -11.790 3.387  -0.393 -0.017 N   4HQ 12 
4HQ N4  N5  N 0 1 N N N -21.492 43.263 -6.430  -3.590 1.394  0.668  N4  4HQ 13 
4HQ O   O1  O 0 1 N N N -19.016 42.359 -7.572  -0.670 2.095  -0.040 O   4HQ 14 
4HQ O1  O2  O 0 1 Y N N -22.923 40.277 -7.639  -2.703 -1.788 -0.172 O1  4HQ 15 
4HQ H10 H1  H 0 1 N N N -16.261 41.474 -11.281 2.006  -1.080 1.405  H10 4HQ 16 
4HQ H9  H2  H 0 1 N N N -17.862 42.251 -11.520 2.573  -2.307 0.247  H9  4HQ 17 
4HQ H6  H3  H 0 1 N N N -20.806 40.259 -10.230 2.190  1.361  -1.747 H6  4HQ 18 
4HQ H5  H4  H 0 1 N N N -19.538 39.033 -9.891  1.550  2.422  -0.466 H5  4HQ 19 
4HQ H7  H5  H 0 1 N N N -17.009 40.460 -9.215  0.204  -1.539 -0.182 H7  4HQ 20 
4HQ H8  H6  H 0 1 N N N -17.320 42.228 -9.162  1.300  -1.257 -1.561 H8  4HQ 21 
4HQ H3  H7  H 0 1 N N N -19.701 41.018 -12.170 3.916  1.641  -0.034 H3  4HQ 22 
4HQ H4  H8  H 0 1 N N N -19.633 39.224 -12.235 2.771  1.170  1.246  H4  4HQ 23 
4HQ H2  H9  H 0 1 N N N -16.300 40.214 -13.214 4.469  -0.598 1.772  H2  4HQ 24 
4HQ H1  H10 H 0 1 N N N -17.749 39.248 -13.655 4.839  -1.812 0.524  H1  4HQ 25 
4HQ H   H11 H 0 1 N N N -17.822 41.043 -13.686 5.441  -0.146 0.351  H   4HQ 26 
4HQ H12 H13 H 0 1 N N N -22.245 43.616 -5.875  -3.065 2.209  0.696  H12 4HQ 27 
4HQ H11 H14 H 0 1 N N N -20.688 43.124 -5.851  -4.530 1.414  0.906  H11 4HQ 28 
# 
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 
4HQ C  N   SING N N 1  
4HQ N  C1  SING N N 2  
4HQ N  C4  SING N N 3  
4HQ C1 C2  SING N N 4  
4HQ C4 C3  SING N N 5  
4HQ C2 N1  SING N N 6  
4HQ C3 N1  SING N N 7  
4HQ N1 C5  SING N N 8  
4HQ C5 C6  SING N N 9  
4HQ C5 O   DOUB N N 10 
4HQ N2 C6  DOUB Y N 11 
4HQ N2 O1  SING Y N 12 
4HQ C6 C7  SING Y N 13 
4HQ O1 N3  SING Y N 14 
4HQ C7 N3  DOUB Y N 15 
4HQ C7 N4  SING N N 16 
4HQ C4 H10 SING N N 17 
4HQ C4 H9  SING N N 18 
4HQ C2 H6  SING N N 19 
4HQ C2 H5  SING N N 20 
4HQ C3 H7  SING N N 21 
4HQ C3 H8  SING N N 22 
4HQ C1 H3  SING N N 23 
4HQ C1 H4  SING N N 24 
4HQ C  H2  SING N N 25 
4HQ C  H1  SING N N 26 
4HQ C  H   SING N N 27 
4HQ N4 H12 SING N N 28 
4HQ N4 H11 SING N N 29 
# 
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 
4HQ SMILES           ACDLabs              12.01 "N2(C(c1c(non1)N)=O)CCN(CC2)C"                                                      
4HQ InChI            InChI                1.03  "InChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)8(14)6-7(9)11-15-10-6/h2-5H2,1H3,(H2,9,11)" 
4HQ InChIKey         InChI                1.03  KQKPEPOSSQPUOT-UHFFFAOYSA-N                                                         
4HQ SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)C(=O)c2nonc2N"                                                          
4HQ SMILES           CACTVS               3.385 "CN1CCN(CC1)C(=O)c2nonc2N"                                                          
4HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)C(=O)c2c(non2)N"                                                        
4HQ SMILES           "OpenEye OEToolkits" 1.9.2 "CN1CCN(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 
4HQ "SYSTEMATIC NAME" ACDLabs              12.01 "(4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone"   
4HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4-azanyl-1,2,5-oxadiazol-3-yl)-(4-methylpiperazin-1-yl)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 
4HQ "Create component" 2015-03-19 RCSB 
4HQ "Initial release"  2016-03-16 RCSB 
# 
