data_JKS # _chem_comp.id JKS _chem_comp.name "5-(pyrrolidin-1-yl)pyridine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 173.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JKS _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 5QEL _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 JKS C10 C1 C 0 1 N N N -54.500 31.672 -7.936 -2.295 1.196 0.074 C10 JKS 1 JKS C13 C2 C 0 1 N N N -52.160 31.981 -7.856 -2.351 -1.168 0.049 C13 JKS 2 JKS N01 N1 N 0 1 N N N -52.140 27.815 -13.924 4.924 0.043 0.380 N01 JKS 3 JKS C02 C3 C 0 1 N N N -52.390 28.397 -12.961 3.799 0.023 0.220 C02 JKS 4 JKS C03 C4 C 0 1 Y N N -52.652 29.126 -11.771 2.382 -0.004 0.017 C03 JKS 5 JKS C04 C5 C 0 1 Y N N -53.905 29.108 -11.208 1.709 -1.227 0.003 C04 JKS 6 JKS C05 C6 C 0 1 Y N N -54.078 29.840 -10.071 0.341 -1.241 -0.193 C05 JKS 7 JKS C06 C7 C 0 1 Y N N -53.007 30.565 -9.564 -0.316 -0.024 -0.371 C06 JKS 8 JKS C07 C8 C 0 1 Y N N -51.824 30.508 -10.209 0.421 1.158 -0.345 C07 JKS 9 JKS N08 N2 N 0 1 Y N N -51.619 29.827 -11.285 1.720 1.136 -0.150 N08 JKS 10 JKS N09 N3 N 0 1 N N N -53.240 31.250 -8.419 -1.694 0.009 -0.573 N09 JKS 11 JKS C11 C9 C 0 1 N N N -54.149 32.405 -6.663 -3.692 0.779 0.572 C11 JKS 12 JKS C12 C10 C 0 1 N N N -52.807 32.996 -6.923 -3.826 -0.715 0.196 C12 JKS 13 JKS H102 H1 H 0 0 N N N -54.994 32.342 -8.655 -1.680 1.512 0.917 H102 JKS 14 JKS H101 H2 H 0 0 N N N -55.152 30.811 -7.729 -2.385 2.009 -0.645 H101 JKS 15 JKS H131 H3 H 0 0 N N N -51.493 31.311 -7.294 -2.280 -2.038 -0.604 H131 JKS 16 JKS H132 H4 H 0 0 N N N -51.588 32.492 -8.644 -1.916 -1.384 1.025 H132 JKS 17 JKS H041 H5 H 0 0 N N N -54.714 28.541 -11.645 2.251 -2.151 0.144 H041 JKS 18 JKS H051 H6 H 0 0 N N N -55.035 29.856 -9.571 -0.206 -2.172 -0.209 H051 JKS 19 JKS H071 H7 H 0 0 N N N -50.996 31.068 -9.799 -0.082 2.104 -0.482 H071 JKS 20 JKS H111 H8 H 0 0 N N N -54.886 33.194 -6.454 -3.761 0.905 1.653 H111 JKS 21 JKS H112 H9 H 0 0 N N N -54.108 31.708 -5.813 -4.462 1.367 0.073 H112 JKS 22 JKS H122 H10 H 0 0 N N N -52.233 33.098 -5.990 -4.360 -0.828 -0.747 H122 JKS 23 JKS H121 H11 H 0 0 N N N -52.895 33.979 -7.409 -4.322 -1.270 0.992 H121 JKS 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 JKS N01 C02 TRIP N N 1 JKS C02 C03 SING N N 2 JKS C03 N08 DOUB Y N 3 JKS C03 C04 SING Y N 4 JKS N08 C07 SING Y N 5 JKS C04 C05 DOUB Y N 6 JKS C07 C06 DOUB Y N 7 JKS C05 C06 SING Y N 8 JKS C06 N09 SING N N 9 JKS N09 C10 SING N N 10 JKS N09 C13 SING N N 11 JKS C10 C11 SING N N 12 JKS C13 C12 SING N N 13 JKS C12 C11 SING N N 14 JKS C10 H102 SING N N 15 JKS C10 H101 SING N N 16 JKS C13 H131 SING N N 17 JKS C13 H132 SING N N 18 JKS C04 H041 SING N N 19 JKS C05 H051 SING N N 20 JKS C07 H071 SING N N 21 JKS C11 H111 SING N N 22 JKS C11 H112 SING N N 23 JKS C12 H122 SING N N 24 JKS C12 H121 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 JKS SMILES ACDLabs 12.01 "C1CCCN1c2ccc(C#N)nc2" JKS InChI InChI 1.03 "InChI=1S/C10H11N3/c11-7-9-3-4-10(8-12-9)13-5-1-2-6-13/h3-4,8H,1-2,5-6H2" JKS InChIKey InChI 1.03 WBEGYGZFOINKIL-UHFFFAOYSA-N JKS SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cn1)N2CCCC2" JKS SMILES CACTVS 3.385 "N#Cc1ccc(cn1)N2CCCC2" JKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1N2CCCC2)C#N" JKS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1N2CCCC2)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 JKS "SYSTEMATIC NAME" ACDLabs 12.01 "5-(pyrrolidin-1-yl)pyridine-2-carbonitrile" JKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-pyrrolidin-1-ylpyridine-2-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 JKS "Create component" 2018-09-11 RCSB JKS "Initial release" 2018-10-10 RCSB #