data_46X # _chem_comp.id 46X _chem_comp.name "3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 177.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46X _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 4Y4T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 46X C4 C1 C 0 1 N N N 27.401 1.634 60.883 -1.983 0.051 -1.186 C4 46X 1 46X C5 C2 C 0 1 Y N N 27.663 5.231 59.449 1.281 -0.338 0.000 C5 46X 2 46X C6 C3 C 0 1 N N N 26.580 6.107 59.734 1.527 -1.749 -0.022 C6 46X 3 46X N1 N1 N 0 1 Y N N 29.006 3.417 59.406 0.256 1.616 0.033 N1 46X 4 46X C7 C4 C 0 1 Y N N 28.838 5.617 58.787 2.259 0.690 0.009 C7 46X 5 46X N2 N2 N 0 1 N N N 27.018 2.999 60.491 -1.196 -0.341 0.004 N2 46X 6 46X N3 N3 N 0 1 N N N 25.736 6.850 59.928 1.722 -2.868 -0.039 N3 46X 7 46X N4 N4 N 0 1 N N N 29.149 6.786 58.236 3.642 0.506 -0.003 N4 46X 8 46X N N5 N 0 1 Y N N 29.591 4.510 58.799 1.637 1.841 0.028 N 46X 9 46X C C5 C 0 1 Y N N 27.836 3.865 59.805 0.036 0.286 0.011 C 46X 10 46X C3 C6 C 0 1 N N N 26.154 1.087 61.579 -3.461 0.087 -0.757 C3 46X 11 46X C2 C7 C 0 1 N N N 25.035 1.987 61.256 -3.455 -0.276 0.746 C2 46X 12 46X C1 C8 C 0 1 N N N 25.656 3.337 60.933 -2.007 0.066 1.179 C1 46X 13 46X H1 H1 H 0 1 N N N 27.653 1.029 59.999 -1.672 1.038 -1.528 H1 46X 14 46X H2 H2 H 0 1 N N N 28.258 1.651 61.572 -1.845 -0.679 -1.983 H2 46X 15 46X H3 H3 H 0 1 N N N 29.384 2.498 59.517 -0.429 2.303 0.045 H3 46X 16 46X H4 H4 H 0 1 N N N 30.054 6.727 57.816 4.234 1.275 0.004 H4 46X 17 46X H5 H5 H 0 1 N N N 28.472 7.016 57.537 4.012 -0.391 -0.018 H5 46X 18 46X H6 H6 H 0 1 N N N 25.936 0.072 61.216 -3.874 1.085 -0.903 H6 46X 19 46X H7 H7 H 0 1 N N N 26.313 1.061 62.667 -4.037 -0.646 -1.322 H7 46X 20 46X H8 H8 H 0 1 N N N 24.356 2.076 62.117 -4.175 0.332 1.293 H8 46X 21 46X H9 H9 H 0 1 N N N 24.478 1.606 60.388 -3.662 -1.337 0.887 H9 46X 22 46X H10 H10 H 0 1 N N N 25.682 3.980 61.825 -1.723 -0.509 2.060 H10 46X 23 46X H11 H11 H 0 1 N N N 25.098 3.843 60.132 -1.905 1.135 1.366 H11 46X 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 46X N4 C7 SING N N 1 46X C7 N DOUB Y N 2 46X C7 C5 SING Y N 3 46X N N1 SING Y N 4 46X N1 C SING Y N 5 46X C5 C6 SING N N 6 46X C5 C DOUB Y N 7 46X C6 N3 TRIP N N 8 46X C N2 SING N N 9 46X N2 C4 SING N N 10 46X N2 C1 SING N N 11 46X C4 C3 SING N N 12 46X C1 C2 SING N N 13 46X C2 C3 SING N N 14 46X C4 H1 SING N N 15 46X C4 H2 SING N N 16 46X N1 H3 SING N N 17 46X N4 H4 SING N N 18 46X N4 H5 SING N N 19 46X C3 H6 SING N N 20 46X C3 H7 SING N N 21 46X C2 H8 SING N N 22 46X C2 H9 SING N N 23 46X C1 H10 SING N N 24 46X C1 H11 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 46X SMILES ACDLabs 12.01 "N#Cc2c(N1CCCC1)nnc2N" 46X InChI InChI 1.03 "InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)" 46X InChIKey InChI 1.03 RQDSNKYYHIZWJX-UHFFFAOYSA-N 46X SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]c(N2CCCC2)c1C#N" 46X SMILES CACTVS 3.385 "Nc1n[nH]c(N2CCCC2)c1C#N" 46X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCN(C1)c2c(c(n[nH]2)N)C#N" 46X SMILES "OpenEye OEToolkits" 1.9.2 "C1CCN(C1)c2c(c(n[nH]2)N)C#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 46X "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile" 46X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 3-azanyl-5-pyrrolidin-1-yl-1H-pyrazole-4-carbonitrile # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 46X "Create component" 2015-02-11 EBI 46X "Initial release" 2016-03-02 RCSB #