data_49O # _chem_comp.id 49O _chem_comp.name "2-(piperazin-1-yl)pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _chem_comp.pdbx_modified_date 2015-05-01 _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 188.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49O _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 4Y2R _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 49O C8 C1 C 0 1 N N N -17.765 -12.668 69.452 -1.293 -2.066 0.001 C8 49O 1 49O C12 C2 C 0 1 Y N N -16.772 -11.066 72.660 -3.240 1.092 0.002 C12 49O 2 49O C7 C3 C 0 1 Y N N -17.138 -12.042 71.753 -2.968 -0.264 0.001 C7 49O 3 49O C9 C4 C 0 1 Y N N -16.657 -9.785 72.172 -2.194 1.997 -0.003 C9 49O 4 49O C3 C5 C 0 1 Y N N -17.368 -11.694 70.432 -1.629 -0.674 0.001 C3 49O 5 49O C1 C6 C 0 1 Y N N -17.245 -10.375 70.018 -0.622 0.306 0.001 C1 49O 6 49O C10 C7 C 0 1 N N N -18.823 -10.430 66.707 2.836 -0.109 -1.210 C10 49O 7 49O C11 C8 C 0 1 N N N -17.013 -8.801 66.581 2.837 -0.102 1.211 C11 49O 8 49O C5 C9 C 0 1 N N N -18.880 -10.327 68.211 1.392 0.398 -1.210 C5 49O 9 49O C6 C10 C 0 1 N N N -16.950 -8.853 68.114 1.393 0.406 1.210 C6 49O 10 49O N13 N1 N 0 1 N N N -18.018 -13.423 68.599 -1.026 -3.170 0.001 N13 49O 11 49O N4 N2 N 0 1 Y N N -16.880 -9.423 70.897 -0.939 1.592 -0.004 N4 49O 12 49O N14 N3 N 0 1 N N N -18.314 -9.200 66.068 3.521 0.371 -0.002 N14 49O 13 49O N2 N4 N 0 1 N N N -17.507 -10.100 68.631 0.709 -0.074 0.002 N2 49O 14 49O H1 H1 H 0 1 N N N -16.586 -11.297 73.698 -4.262 1.442 0.001 H1 49O 15 49O H2 H2 H 0 1 N N N -17.244 -13.068 72.072 -3.768 -0.989 0.001 H2 49O 16 49O H3 H3 H 0 1 N N N -16.365 -9.011 72.866 -2.409 3.056 -0.007 H3 49O 17 49O H4 H4 H 0 1 N N N -19.837 -10.628 66.330 2.838 -1.199 -1.220 H4 49O 18 49O H5 H5 H 0 1 N N N -18.161 -11.266 66.437 3.353 0.264 -2.094 H5 49O 19 49O H6 H6 H 0 1 N N N -16.249 -9.478 66.172 3.356 0.277 2.092 H6 49O 20 49O H7 H7 H 0 1 N N N -16.804 -7.772 66.253 2.840 -1.192 1.228 H7 49O 21 49O H8 H8 H 0 1 N N N -19.520 -9.486 68.516 1.390 1.488 -1.228 H8 49O 22 49O H9 H9 H 0 1 N N N -19.267 -11.260 68.647 0.874 0.019 -2.091 H9 49O 23 49O H10 H10 H 0 1 N N N -15.900 -8.772 68.431 0.876 0.032 2.094 H10 49O 24 49O H11 H11 H 0 1 N N N -17.523 -8.008 68.524 1.391 1.496 1.220 H11 49O 25 49O H12 H12 H 0 1 N N N -18.965 -8.459 66.235 3.597 1.377 -0.005 H12 49O 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 49O N14 C11 SING N N 1 49O N14 C10 SING N N 2 49O C11 C6 SING N N 3 49O C10 C5 SING N N 4 49O C6 N2 SING N N 5 49O C5 N2 SING N N 6 49O N13 C8 TRIP N N 7 49O N2 C1 SING N N 8 49O C8 C3 SING N N 9 49O C1 C3 DOUB Y N 10 49O C1 N4 SING Y N 11 49O C3 C7 SING Y N 12 49O N4 C9 DOUB Y N 13 49O C7 C12 DOUB Y N 14 49O C9 C12 SING Y N 15 49O C12 H1 SING N N 16 49O C7 H2 SING N N 17 49O C9 H3 SING N N 18 49O C10 H4 SING N N 19 49O C10 H5 SING N N 20 49O C11 H6 SING N N 21 49O C11 H7 SING N N 22 49O C5 H8 SING N N 23 49O C5 H9 SING N N 24 49O C6 H10 SING N N 25 49O C6 H11 SING N N 26 49O N14 H12 SING N N 27 # 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 49O SMILES ACDLabs 12.01 "N#Cc1c(nccc1)N2CCNCC2" 49O InChI InChI 1.03 "InChI=1S/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2" 49O InChIKey InChI 1.03 QSMNQUURWIAXAA-UHFFFAOYSA-N 49O SMILES_CANONICAL CACTVS 3.385 N#Cc1cccnc1N2CCNCC2 49O SMILES CACTVS 3.385 N#Cc1cccnc1N2CCNCC2 49O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(nc1)N2CCNCC2)C#N" 49O SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(nc1)N2CCNCC2)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 49O "SYSTEMATIC NAME" ACDLabs 12.01 "2-(piperazin-1-yl)pyridine-3-carbonitrile" 49O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-piperazin-1-ylpyridine-3-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 49O "Create component" 2015-02-18 RCSB 49O "Initial release" 2015-05-06 RCSB #