data_3AX # _chem_comp.id 3AX _chem_comp.name 1H-pyrazol-5-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-Aminopyrazole _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 83.092 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3AX _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 4N7A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 3AX N2 N2 N 0 1 N N N 4.500 4.652 29.653 2.078 -0.048 -0.001 N2 3AX 1 3AX C1 C1 C 0 1 Y N N 5.166 3.923 28.739 0.686 -0.031 0.002 C1 3AX 2 3AX N1 N1 N 0 1 Y N N 5.678 4.352 27.664 -0.101 1.069 0.001 N1 3AX 3 3AX N3 N3 N 0 1 Y N N 6.303 3.494 26.960 -1.435 0.645 -0.001 N3 3AX 4 3AX C3 C3 C 0 1 Y N N 6.122 2.454 27.654 -1.453 -0.663 -0.001 C3 3AX 5 3AX C2 C2 C 0 1 Y N N 5.394 2.655 28.824 -0.132 -1.120 0.001 C2 3AX 6 3AX H1 H1 H 0 1 N N N 4.205 4.059 30.402 2.553 -0.893 -0.004 H1 3AX 7 3AX H2 H2 H 0 1 N N N 5.100 5.367 30.011 2.573 0.787 -0.004 H2 3AX 8 3AX H3 H3 H 0 1 N N N 5.597 5.308 27.384 0.206 1.990 0.001 H3 3AX 9 3AX H4 H4 H 0 1 N N N 6.502 1.486 27.363 -2.337 -1.284 -0.002 H4 3AX 10 3AX H5 H5 H 0 1 N N N 5.102 1.949 29.587 0.184 -2.153 -0.002 H5 3AX 11 # # 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 3AX N3 C3 DOUB Y N 1 3AX N3 N1 SING Y N 2 3AX C3 C2 SING Y N 3 3AX N1 C1 SING Y N 4 3AX C1 C2 DOUB Y N 5 3AX C1 N2 SING N N 6 3AX N2 H1 SING N N 7 3AX N2 H2 SING N N 8 3AX N1 H3 SING N N 9 3AX C3 H4 SING N N 10 3AX C2 H5 SING N N 11 # # 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 3AX SMILES ACDLabs 12.01 "n1ccc(N)n1" 3AX InChI InChI 1.03 "InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)" 3AX InChIKey InChI 1.03 JVVRJMXHNUAPHW-UHFFFAOYSA-N 3AX SMILES_CANONICAL CACTVS 3.385 Nc1[nH]ncc1 3AX SMILES CACTVS 3.385 Nc1[nH]ncc1 3AX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cn[nH]c1N 3AX SMILES "OpenEye OEToolkits" 1.7.6 c1cn[nH]c1N # # 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 3AX "SYSTEMATIC NAME" ACDLabs 12.01 1H-pyrazol-5-amine 3AX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1H-pyrazol-5-amine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3AX "Create component" 2013-10-23 PDBJ 3AX "Initial release" 2013-11-06 RCSB 3AX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3AX _pdbx_chem_comp_synonyms.name 3-Aminopyrazole _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##