data_GZ2
# 
_chem_comp.id                                    GZ2 
_chem_comp.name                                  3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-03 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        179.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GZ2 
_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        3G2Z 
_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 
GZ2 O13  O13  O 0 1 N N N 27.515 95.466 -6.171 -4.025 0.993  0.145  O13  GZ2 1  
GZ2 C11  C11  C 0 1 N N N 27.371 94.557 -6.967 -2.980 0.375  0.110  C11  GZ2 2  
GZ2 C12  C12  C 0 1 N N N 28.496 93.636 -7.240 -1.768 1.067  0.018  C12  GZ2 3  
GZ2 C7   C7   C 0 1 N N N 28.352 92.624 -8.109 -0.583 0.421  -0.021 C7   GZ2 4  
GZ2 C8   C8   C 0 1 N N N 27.006 92.271 -8.717 -0.513 -1.082 0.038  C8   GZ2 5  
GZ2 C9   C9   C 0 1 N N N 25.806 92.919 -8.029 -1.780 -1.677 -0.582 C9   GZ2 6  
GZ2 C10  C10  C 0 1 N N N 26.051 94.379 -7.679 -3.000 -1.131 0.171  C10  GZ2 7  
GZ2 N6   N6   N 0 1 N N N 29.361 91.842 -8.517 0.572  1.143  -0.117 N6   GZ2 8  
GZ2 C5   C5   C 0 1 Y N N 30.680 91.943 -8.182 1.799  0.503  -0.024 C5   GZ2 9  
GZ2 N4   N4   N 0 1 Y N N 31.128 92.415 -7.007 1.999  -0.764 0.261  N4   GZ2 10 
GZ2 N3   N3   N 0 1 Y N N 32.520 92.329 -7.110 3.255  -1.031 0.266  N3   GZ2 11 
GZ2 N2   N2   N 0 1 Y N N 32.838 91.790 -8.355 3.939  0.026  -0.011 N2   GZ2 12 
GZ2 N1   N1   N 0 1 Y N N 31.638 91.538 -9.027 3.014  1.065  -0.217 N1   GZ2 13 
GZ2 H12  H12  H 0 1 N N N 29.440 93.779 -6.736 -1.780 2.146  -0.024 H12  GZ2 14 
GZ2 H8   H8   H 0 1 N N N 27.013 92.605 -9.765 0.360  -1.427 -0.516 H8   GZ2 15 
GZ2 H8A  H8A  H 0 1 N N N 26.885 91.184 -8.602 -0.433 -1.401 1.078  H8A  GZ2 16 
GZ2 H9   H9   H 0 1 N N N 24.943 92.864 -8.709 -1.839 -1.394 -1.633 H9   GZ2 17 
GZ2 H9A  H9A  H 0 1 N N N 25.624 92.375 -7.090 -1.754 -2.763 -0.495 H9A  GZ2 18 
GZ2 H10  H10  H 0 1 N N N 25.242 94.728 -7.021 -2.965 -1.454 1.212  H10  GZ2 19 
GZ2 H10A H10A H 0 0 N N N 26.076 94.962 -8.612 -3.912 -1.503 -0.296 H10A GZ2 20 
GZ2 HN6  HN6  H 0 1 N N N 29.119 91.098 -9.140 0.534  2.103  -0.250 HN6  GZ2 21 
GZ2 HN1  HN1  H 0 1 N N N 31.520 91.143 -9.938 3.207  1.988  -0.446 HN1  GZ2 22 
# 
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 
GZ2 O13 C11  DOUB N N 1  
GZ2 C11 C12  SING N N 2  
GZ2 C11 C10  SING N N 3  
GZ2 C12 C7   DOUB N N 4  
GZ2 C7  C8   SING N N 5  
GZ2 C7  N6   SING N N 6  
GZ2 C8  C9   SING N N 7  
GZ2 C9  C10  SING N N 8  
GZ2 N6  C5   SING N N 9  
GZ2 C5  N4   DOUB N N 10 
GZ2 C5  N1   SING N N 11 
GZ2 N4  N3   SING N N 12 
GZ2 N3  N2   DOUB N N 13 
GZ2 N2  N1   SING N N 14 
GZ2 C12 H12  SING N N 15 
GZ2 C8  H8   SING N N 16 
GZ2 C8  H8A  SING N N 17 
GZ2 C9  H9   SING Y N 18 
GZ2 C9  H9A  SING Y N 19 
GZ2 C10 H10  SING Y N 20 
GZ2 C10 H10A SING Y N 21 
GZ2 N6  HN6  SING Y N 22 
GZ2 N1  HN1  SING N N 23 
# 
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 
GZ2 SMILES           ACDLabs              10.04 O=C2C=C(Nc1nnnn1)CCC2                                                                  
GZ2 InChI            InChI                1.02b InChI=1/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)/f/h8-9H 
GZ2 InChIKey         InChI                1.02b REZXFQGPXQJVJG-DEPUQRHOCE                                                              
GZ2 SMILES_CANONICAL CACTVS               3.341 O=C1CCCC(=C1)Nc2[nH]nnn2                                                               
GZ2 SMILES           CACTVS               3.341 O=C1CCCC(=C1)Nc2[nH]nnn2                                                               
GZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC(=CC(=O)C1)Nc2[nH]nnn2                                                             
GZ2 SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(=CC(=O)C1)Nc2[nH]nnn2                                                             
# 
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 
GZ2 "SYSTEMATIC NAME" ACDLabs              10.04 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one         
GZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(1H-1,2,3,4-tetrazol-5-ylamino)cyclohex-2-en-1-one 
# 
