data_GV4 # _chem_comp.id GV4 _chem_comp.name "2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-04-05 _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 192.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GV4 _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 5QI5 _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 GV4 N1 N1 N 0 1 Y N N 19.628 22.005 24.043 2.809 -0.023 0.289 N1 GV4 1 GV4 N3 N2 N 0 1 N N N 21.845 24.390 22.640 -0.502 0.566 -0.873 N3 GV4 2 GV4 C4 C1 C 0 1 Y N N 20.805 22.666 24.058 1.814 0.828 -0.073 C4 GV4 3 GV4 C5 C2 C 0 1 N N N 19.130 21.007 24.981 4.147 0.359 0.747 C5 GV4 4 GV4 C6 C3 C 0 1 N N N 21.845 22.467 25.100 1.888 2.334 -0.077 C6 GV4 5 GV4 C7 C4 C 0 1 N N N 23.068 23.990 22.229 -1.627 0.251 -0.201 C7 GV4 6 GV4 C8 C5 C 0 1 N N N 24.136 25.066 22.256 -2.956 0.794 -0.659 C8 GV4 7 GV4 C1 C6 C 0 1 N N N 19.037 23.948 21.092 0.202 -2.453 -0.567 C1 GV4 8 GV4 C2 C7 C 0 1 Y N N 19.568 23.303 22.325 1.094 -1.272 -0.283 C2 GV4 9 GV4 C3 C8 C 0 1 Y N N 20.805 23.506 22.988 0.742 0.077 -0.432 C3 GV4 10 GV4 N2 N3 N 0 1 Y N N 18.867 22.374 22.981 2.326 -1.331 0.153 N2 GV4 11 GV4 O1 O1 O 0 1 N N N 23.285 22.819 21.888 -1.570 -0.469 0.774 O1 GV4 12 GV4 C9 C9 C 0 1 N N N 24.994 25.060 21.085 -4.019 0.308 0.235 C9 GV4 13 GV4 N4 N4 N 0 1 N N N 25.674 25.035 20.157 -4.840 -0.067 0.925 N4 GV4 14 GV4 H1 H1 H 0 1 N N N 21.667 25.372 22.701 -0.550 1.129 -1.662 H1 GV4 15 GV4 H2 H2 H 0 1 N N N 18.131 20.673 24.665 4.141 0.472 1.832 H2 GV4 16 GV4 H3 H3 H 0 1 N N N 19.815 20.147 24.999 4.861 -0.415 0.467 H3 GV4 17 GV4 H4 H4 H 0 1 N N N 19.068 21.448 25.987 4.433 1.304 0.285 H4 GV4 18 GV4 H5 H5 H 0 1 N N N 21.668 23.163 25.933 2.244 2.678 -1.048 H5 GV4 19 GV4 H6 H6 H 0 1 N N N 21.799 21.432 25.471 0.898 2.747 0.115 H6 GV4 20 GV4 H7 H7 H 0 1 N N N 22.838 22.657 24.668 2.577 2.665 0.701 H7 GV4 21 GV4 H8 H8 H 0 1 N N N 24.762 24.913 23.147 -2.931 1.884 -0.635 H8 GV4 22 GV4 H9 H9 H 0 1 N N N 23.641 26.046 22.320 -3.154 0.458 -1.677 H9 GV4 23 GV4 H10 H10 H 0 1 N N N 18.043 23.536 20.861 -0.221 -2.822 0.367 H10 GV4 24 GV4 H11 H11 H 0 1 N N N 18.956 25.033 21.252 -0.604 -2.147 -1.234 H11 GV4 25 GV4 H12 H12 H 0 1 N N N 19.720 23.751 20.252 0.784 -3.243 -1.040 H12 GV4 26 # # 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 GV4 N4 C9 TRIP N N 1 GV4 C9 C8 SING N N 2 GV4 C1 C2 SING N N 3 GV4 O1 C7 DOUB N N 4 GV4 C7 C8 SING N N 5 GV4 C7 N3 SING N N 6 GV4 C2 N2 DOUB Y N 7 GV4 C2 C3 SING Y N 8 GV4 N3 C3 SING N N 9 GV4 N2 N1 SING Y N 10 GV4 C3 C4 DOUB Y N 11 GV4 N1 C4 SING Y N 12 GV4 N1 C5 SING N N 13 GV4 C4 C6 SING N N 14 GV4 N3 H1 SING N N 15 GV4 C5 H2 SING N N 16 GV4 C5 H3 SING N N 17 GV4 C5 H4 SING N N 18 GV4 C6 H5 SING N N 19 GV4 C6 H6 SING N N 20 GV4 C6 H7 SING N N 21 GV4 C8 H8 SING N N 22 GV4 C8 H9 SING N N 23 GV4 C1 H10 SING N N 24 GV4 C1 H11 SING N N 25 GV4 C1 H12 SING N N 26 # # 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 GV4 InChI InChI 1.03 "InChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)" GV4 InChIKey InChI 1.03 GCDMTIQQHYQVGI-UHFFFAOYSA-N GV4 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(C)c(NC(=O)CC#N)c1C" GV4 SMILES CACTVS 3.385 "Cn1nc(C)c(NC(=O)CC#N)c1C" GV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)NC(=O)CC#N" GV4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)NC(=O)CC#N" # _pdbx_chem_comp_identifier.comp_id GV4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GV4 "Create component" 2018-06-01 RCSB GV4 "Initial release" 2019-04-10 RCSB ##