data_GF4
# 
_chem_comp.id                                    GF4 
_chem_comp.name                                  4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-05 
_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                        194.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GF4 
_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        3G2Y 
_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 
GF4 O11  O11  O 0 1 N N N -4.718 51.226 12.901 0.326  -1.914 -0.333 O11  GF4 1  
GF4 C3   C3   C 0 1 N N N -5.065 52.372 12.427 0.570  -0.726 -0.225 C3   GF4 2  
GF4 C4   C4   C 0 1 N N N -6.450 52.795 12.148 1.852  -0.131 -0.252 C4   GF4 3  
GF4 C12  C12  C 0 1 N N N -7.713 51.991 12.345 3.161  -0.857 -0.421 C12  GF4 4  
GF4 C13  C13  C 0 1 N N N -8.621 52.723 13.305 3.644  -1.363 0.941  C13  GF4 5  
GF4 C5   C5   C 0 1 N N N -6.262 54.198 11.629 1.699  1.201  -0.100 C5   GF4 6  
GF4 C14  C14  C 0 1 N N N -7.333 55.155 11.169 2.810  2.218  -0.071 C14  GF4 7  
GF4 N1   N1   N 0 1 N N N -4.939 54.486 11.635 0.365  1.471  0.022  N1   GF4 8  
GF4 N2   N2   N 0 1 N N N -4.255 53.372 12.138 -0.336 0.261  -0.063 N2   GF4 9  
GF4 C6   C6   C 0 1 Y N N -2.925 53.335 12.232 -1.712 0.104  0.016  C6   GF4 10 
GF4 N10  N10  N 0 1 Y N N -2.177 53.542 11.153 -2.624 1.089  0.183  N10  GF4 11 
GF4 N9   N9   N 0 1 Y N N -0.859 53.426 11.616 -3.870 0.439  0.199  N9   GF4 12 
GF4 N8   N8   N 0 1 Y N N -0.914 53.144 12.991 -3.636 -0.820 0.050  N8   GF4 13 
GF4 N7   N7   N 0 1 Y N N -2.262 53.095 13.368 -2.374 -1.028 -0.064 N7   GF4 14 
GF4 H12  H12  H 0 1 N N N -8.224 51.864 11.379 3.023  -1.703 -1.094 H12  GF4 15 
GF4 H12A H12A H 0 0 N N N -7.462 51.002 12.755 3.903  -0.177 -0.839 H12A GF4 16 
GF4 H13  H13  H 0 1 N N N -8.088 52.901 14.251 2.902  -2.043 1.359  H13  GF4 17 
GF4 H13A H13A H 0 0 N N N -8.919 53.686 12.865 4.591  -1.888 0.818  H13A GF4 18 
GF4 H13B H13B H 0 0 N N N -9.517 52.115 13.498 3.781  -0.517 1.614  H13B GF4 19 
GF4 H14  H14  H 0 1 N N N -8.003 55.388 12.010 3.006  2.571  -1.084 H14  GF4 20 
GF4 H14A H14A H 0 0 N N N -6.865 56.082 10.806 2.516  3.059  0.557  H14A GF4 21 
GF4 H14B H14B H 0 0 N N N -7.912 54.693 10.356 3.712  1.759  0.335  H14B GF4 22 
GF4 HN10 HN10 H 0 0 N N N -2.485 53.736 10.222 -2.454 2.040  0.272  HN10 GF4 23 
GF4 H10  H10  H 0 1 N N N -4.629 54.686 10.705 -0.028 2.349  0.143  H10  GF4 24 
# 
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 
GF4 C3  O11  DOUB N N 1  
GF4 C4  C3   SING N N 2  
GF4 C4  C12  SING N N 3  
GF4 C12 C13  SING N N 4  
GF4 C12 H12  SING N N 5  
GF4 C12 H12A SING N N 6  
GF4 C13 H13  SING N N 7  
GF4 C13 H13A SING N N 8  
GF4 C13 H13B SING N N 9  
GF4 C5  C4   DOUB N N 10 
GF4 C5  N1   SING N N 11 
GF4 C14 C5   SING N N 12 
GF4 C14 H14  SING N N 13 
GF4 C14 H14A SING N N 14 
GF4 C14 H14B SING N N 15 
GF4 N1  N2   SING N N 16 
GF4 N2  C3   SING N N 17 
GF4 N2  C6   SING N N 18 
GF4 C6  N7   DOUB N N 19 
GF4 N10 C6   SING Y N 20 
GF4 N10 N9   SING Y N 21 
GF4 N10 HN10 SING Y N 22 
GF4 N9  N8   DOUB N N 23 
GF4 N8  N7   SING Y N 24 
GF4 N1  H10  SING Y N 25 
# 
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 
GF4 SMILES           ACDLabs              10.04 O=C2C(=C(NN2c1nnnn1)C)CC                                                                  
GF4 InChI            InChI                1.02b InChI=1/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)/f/h8H 
GF4 InChIKey         InChI                1.02b WAVWUEFMWJZZFB-FZOZFQFYCT                                                                 
GF4 SMILES_CANONICAL CACTVS               3.341 CCC1=C(C)NN(C1=O)c2[nH]nnn2                                                               
GF4 SMILES           CACTVS               3.341 CCC1=C(C)NN(C1=O)c2[nH]nnn2                                                               
GF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC1=C(NN(C1=O)c2[nH]nnn2)C                                                               
GF4 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1=C(NN(C1=O)c2[nH]nnn2)C                                                               
# 
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 
GF4 "SYSTEMATIC NAME" ACDLabs              10.04 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one 
GF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-3-one     
# 
