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 2011-06-04 _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 Y N 19 GF4 N10 C6 SING Y N 20 GF4 N10 N9 SING Y N 21 GF4 N10 HN10 SING N N 22 GF4 N9 N8 DOUB Y N 23 GF4 N8 N7 SING Y N 24 GF4 N1 H10 SING N 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 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" GF4 InChI InChI 1.03 "InChI=1S/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)" GF4 InChIKey InChI 1.03 WAVWUEFMWJZZFB-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GF4 "Create component" 2009-02-05 RCSB GF4 "Modify aromatic_flag" 2011-06-04 RCSB GF4 "Modify descriptor" 2011-06-04 RCSB #