data_SNF # _chem_comp.id SNF _chem_comp.name "(N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N4 Ni" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-12 _chem_comp.pdbx_modified_date 2014-05-23 _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 311.008 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNF _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 4KXI _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 SNF C10 C10 C 0 1 Y N N 4.233 22.199 20.094 4.233 22.199 20.094 C10 SNF 1 SNF C11 C11 C 0 1 Y N N 3.325 21.876 21.090 3.325 21.876 21.090 C11 SNF 2 SNF C12 C12 C 0 1 Y N N 3.603 22.177 22.426 3.603 22.177 22.426 C12 SNF 3 SNF C7 C7 C 0 1 Y N N 4.843 22.795 22.684 4.843 22.795 22.684 C7 SNF 4 SNF N8 N8 N 0 1 Y N N 5.732 23.089 21.613 5.732 23.089 21.613 N8 SNF 5 SNF C9 C9 C 0 1 Y N N 5.429 22.803 20.350 5.429 22.803 20.350 C9 SNF 6 SNF C20 C20 C 0 1 N N N 6.240 23.046 19.236 6.240 23.046 19.236 C20 SNF 7 SNF N19 N19 N 0 1 N N N 7.643 23.436 19.572 7.643 23.436 19.572 N19 SNF 8 SNF C18 C18 C 0 1 N N R 8.776 23.159 18.582 8.776 23.159 18.582 C18 SNF 9 SNF C21 C21 C 0 1 N N N 9.359 21.759 18.323 9.359 21.759 18.323 C21 SNF 10 SNF C16 C16 C 0 1 N N N 9.690 23.745 19.612 9.690 23.745 19.612 C16 SNF 11 SNF N15 N15 N 0 1 N N N 9.188 23.418 21.021 9.188 23.418 21.021 N15 SNF 12 SNF C14 C14 C 0 1 N N N 9.817 23.977 22.269 9.817 23.977 22.269 C14 SNF 13 SNF C1 C1 C 0 1 Y N N 9.170 23.716 23.487 9.170 23.716 23.487 C1 SNF 14 SNF N2 N2 N 0 1 Y N N 8.093 22.934 23.565 8.093 22.934 23.565 N2 SNF 15 SNF C3 C3 C 0 1 Y N N 7.413 22.661 24.783 7.413 22.661 24.783 C3 SNF 16 SNF C4 C4 C 0 1 Y N N 7.900 23.253 25.957 7.900 23.253 25.957 C4 SNF 17 SNF C5 C5 C 0 1 Y N N 9.023 24.073 25.866 9.023 24.073 25.866 C5 SNF 18 SNF C6 C6 C 0 1 Y N N 9.625 24.278 24.643 9.625 24.278 24.643 C6 SNF 19 SNF NI NI NI 0 0 N N N 7.526 23.089 21.703 7.526 23.089 21.703 NI SNF 20 SNF H1 H1 H 0 1 N N N 3.983 21.962 19.070 3.983 21.962 19.070 H1 SNF 21 SNF H2 H2 H 0 1 N N N 2.396 21.388 20.832 2.397 21.389 20.832 H2 SNF 22 SNF H3 H3 H 0 1 N N N 2.905 21.948 23.218 2.905 21.948 23.218 H3 SNF 23 SNF H4 H4 H 0 1 N N N 5.119 23.046 23.697 5.119 23.046 23.698 H4 SNF 24 SNF H5 H5 H 0 1 N N N 5.883 22.959 18.221 5.883 22.959 18.221 H5 SNF 25 SNF H7 H7 H 0 1 N N N 8.702 23.765 17.667 8.702 23.765 17.667 H7 SNF 26 SNF H8 H8 H 0 1 N N N 10.159 21.828 17.571 10.159 21.828 17.571 H8 SNF 27 SNF H9 H9 H 0 1 N N N 9.770 21.354 19.260 9.770 21.354 19.260 H9 SNF 28 SNF H10 H10 H 0 1 N N N 8.565 21.094 17.953 8.565 21.094 17.953 H10 SNF 29 SNF H11 H11 H 0 1 N N N 10.699 23.327 19.481 10.699 23.327 19.481 H11 SNF 30 SNF H12 H12 H 0 1 N N N 9.726 24.837 19.485 9.726 24.837 19.485 H12 SNF 31 SNF H13 H13 H 0 1 N N N 10.728 24.555 22.229 10.728 24.555 22.229 H13 SNF 32 SNF H15 H15 H 0 1 N N N 6.547 22.016 24.804 6.547 22.017 24.803 H15 SNF 33 SNF H16 H16 H 0 1 N N N 7.417 23.078 26.907 7.417 23.078 26.907 H16 SNF 34 SNF H17 H17 H 0 1 N N N 9.421 24.547 26.751 9.421 24.547 26.751 H17 SNF 35 SNF H18 H18 H 0 1 N N N 10.497 24.913 24.598 10.497 24.913 24.598 H18 SNF 36 # 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 SNF C21 C18 SING N N 1 SNF C18 N19 SING N N 2 SNF C18 C16 SING N N 3 SNF C20 N19 DOUB N N 4 SNF C20 C9 SING N N 5 SNF N19 NI SING N N 6 SNF C16 N15 SING N N 7 SNF C10 C9 DOUB Y N 8 SNF C10 C11 SING Y N 9 SNF C9 N8 SING Y N 10 SNF N15 NI SING N N 11 SNF N15 C14 DOUB N N 12 SNF C11 C12 DOUB Y N 13 SNF N8 NI SING N N 14 SNF N8 C7 DOUB Y N 15 SNF NI N2 SING N N 16 SNF C14 C1 SING N N 17 SNF C12 C7 SING Y N 18 SNF C1 N2 DOUB Y N 19 SNF C1 C6 SING Y N 20 SNF N2 C3 SING Y N 21 SNF C6 C5 DOUB Y N 22 SNF C3 C4 DOUB Y N 23 SNF C5 C4 SING Y N 24 SNF C10 H1 SING N N 25 SNF C11 H2 SING N N 26 SNF C12 H3 SING N N 27 SNF C7 H4 SING N N 28 SNF C20 H5 SING N N 29 SNF C18 H7 SING N N 30 SNF C21 H8 SING N N 31 SNF C21 H9 SING N N 32 SNF C21 H10 SING N N 33 SNF C16 H11 SING N N 34 SNF C16 H12 SING N N 35 SNF C14 H13 SING N N 36 SNF C3 H15 SING N N 37 SNF C4 H16 SING N N 38 SNF C5 H17 SING N N 39 SNF C6 H18 SING N N 40 # 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 SNF SMILES ACDLabs 12.01 "c5n2c(C=N3CC(N4=Cc1ccccn1[Ni]234)C)ccc5" SNF InChI InChI 1.03 "InChI=1S/C15H16N4.Ni/c1-13(19-12-15-7-3-5-9-18-15)10-16-11-14-6-2-4-8-17-14;/h2-9,11-13H,10H2,1H3;/b16-11+,19-12+;/t13-;/m1./s1" SNF InChIKey InChI 1.03 YWFIBUKMYHZULK-UBTITEMDSA-N SNF SMILES_CANONICAL CACTVS 3.385 "[Ni]|1|2|3|N(=Cc4ccccn|14)C[C@@H](C)N|2=Cc5ccccn|35" SNF SMILES CACTVS 3.385 "[Ni]|1|2|3|N(=Cc4ccccn|14)C[CH](C)N|2=Cc5ccccn|35" SNF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C[N]2=CC3=[N]([Ni]24[N]1=CC5=CC=CC=[N]45)C=CC=C3" SNF SMILES "OpenEye OEToolkits" 1.7.6 "CC1C[N]2=CC3=[N]([Ni]24[N]1=CC5=CC=CC=[N]45)C=CC=C3" # 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 SNF "SYSTEMATIC NAME" ACDLabs 12.01 "{N,N'-propane-1,2-diylbis[1-(pyridin-2-yl-kappaN)methanimine-kappaN]}nickel" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNF "Create component" 2013-06-12 PDBJ SNF "Modify formula" 2013-06-28 PDBJ SNF "Initial release" 2014-05-28 RCSB #