data_N2Y # _chem_comp.id N2Y _chem_comp.name "(2Z)-1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-imine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-21 _chem_comp.pdbx_modified_date 2015-01-30 _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 210.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2Y _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 3WTN _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 N2Y N2 N2 N 0 1 N N N 1.507 22.898 16.861 -2.571 -2.023 0.025 N2 N2Y 1 N2Y N3 N3 N 0 1 N N N 2.329 22.410 14.681 -2.175 0.252 0.485 N3 N2Y 2 N2Y C1 C1 C 0 1 N N N 2.154 23.244 15.820 -2.792 -0.758 -0.200 C1 N2Y 3 N2Y N4 N4 N 0 1 N N N 2.786 24.482 15.631 -3.666 -0.299 -1.148 N4 N2Y 4 N2Y C2 C2 C 0 1 N N N 3.421 24.510 14.319 -3.665 1.170 -1.129 C2 N2Y 5 N2Y C3 C3 C 0 1 N N N 3.121 23.147 13.685 -2.658 1.543 -0.026 C3 N2Y 6 N2Y C4 C4 C 0 1 Y N N 4.704 17.812 14.124 2.700 0.009 -0.082 C4 N2Y 7 N2Y CL1 CL1 CL 0 0 N N N 5.862 16.533 13.987 4.301 0.022 -0.752 CL1 N2Y 8 N2Y N6 N6 N 0 1 Y N N 5.054 18.970 14.729 2.141 1.144 0.295 N6 N2Y 9 N2Y C5 C5 C 0 1 Y N N 4.185 19.993 14.856 0.927 1.182 0.808 C5 N2Y 10 N2Y C6 C6 C 0 1 Y N N 2.845 19.891 14.347 0.191 0.023 0.971 C6 N2Y 11 N2Y C7 C7 C 0 1 Y N N 2.473 18.675 13.711 0.745 -1.189 0.587 C7 N2Y 12 N2Y C8 C8 C 0 1 Y N N 3.400 17.620 13.591 2.021 -1.189 0.046 C8 N2Y 13 N2Y C9 C9 C 0 1 N N N 1.821 21.035 14.469 -1.195 0.076 1.559 C9 N2Y 14 N2Y H1 H1 H 0 1 N N N 1.495 23.621 17.552 -3.039 -2.697 -0.493 H1 N2Y 15 N2Y H3 H3 H 0 1 N N N 4.507 24.655 14.421 -3.337 1.562 -2.092 H3 N2Y 16 N2Y H4 H4 H 0 1 N N N 2.546 23.274 12.756 -3.152 2.105 0.766 H4 N2Y 17 N2Y H5 H5 H 0 1 N N N 4.500 20.902 15.347 0.502 2.129 1.105 H5 N2Y 18 N2Y H6 H6 H 0 1 N N N 1.474 18.559 13.317 0.193 -2.110 0.703 H6 N2Y 19 N2Y H7 H7 H 0 1 N N N 3.128 16.693 13.108 2.483 -2.115 -0.264 H7 N2Y 20 N2Y H8 H8 H 0 1 N N N 1.231 21.045 13.541 -1.263 0.913 2.254 H8 N2Y 21 N2Y H9 H9 H 0 1 N N N 1.164 20.796 15.318 -1.401 -0.854 2.089 H9 N2Y 22 N2Y H2 H2 H 0 1 N N N 2.799 25.230 16.294 -4.200 -0.854 -1.737 H2 N2Y 23 N2Y H10 H10 H 0 1 N N N 2.999 25.320 13.706 -4.657 1.548 -0.883 H10 N2Y 24 N2Y H11 H11 H 0 1 N N N 4.057 22.611 13.467 -1.832 2.119 -0.444 H11 N2Y 25 # 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 N2Y C8 C7 SING Y N 1 N2Y C8 C4 DOUB Y N 2 N2Y C3 C2 SING N N 3 N2Y C3 N3 SING N N 4 N2Y C7 C6 DOUB Y N 5 N2Y CL1 C4 SING N N 6 N2Y C4 N6 SING Y N 7 N2Y C2 N4 SING N N 8 N2Y C6 C9 SING N N 9 N2Y C6 C5 SING Y N 10 N2Y C9 N3 SING N N 11 N2Y N3 C1 SING N N 12 N2Y N6 C5 DOUB Y N 13 N2Y N4 C1 SING N N 14 N2Y C1 N2 DOUB N N 15 N2Y N2 H1 SING N N 16 N2Y C2 H3 SING N N 17 N2Y C3 H4 SING N N 18 N2Y C5 H5 SING N N 19 N2Y C7 H6 SING N N 20 N2Y C8 H7 SING N N 21 N2Y C9 H8 SING N N 22 N2Y C9 H9 SING N N 23 N2Y N4 H2 SING N N 24 N2Y C2 H10 SING N N 25 N2Y C3 H11 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 N2Y SMILES ACDLabs 12.01 "Clc1ncc(cc1)CN2C(=[N@H])NCC2" N2Y InChI InChI 1.03 "InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)" N2Y InChIKey InChI 1.03 UEQZFAGVRGWPDK-UHFFFAOYSA-N N2Y SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CN2CCNC2=N)cn1" N2Y SMILES CACTVS 3.385 "Clc1ccc(CN2CCNC2=N)cn1" N2Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C\1/NCCN1Cc2ccc(nc2)Cl" N2Y SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1CN2CCNC2=N)Cl" # 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 N2Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-imine" N2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(6-chloranylpyridin-3-yl)methyl]imidazolidin-2-imine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N2Y "Create component" 2014-04-21 PDBJ N2Y "Initial release" 2015-02-04 RCSB #