data_CUS # _chem_comp.id CUS _chem_comp.name "(N-SALICYLIDEN-L-LEUCINATO)-COPPER(II)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 Cu N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2007-02-15 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 296.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CUS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CUS O2 O2 O -1 1 N N N N N N 1.037 7.915 2.496 -0.560 1.396 -2.491 O2 CUS 1 CUS C8 C8 C 0 1 N N N N N N 1.329 6.749 2.724 -1.300 0.483 -2.045 C8 CUS 2 CUS O3 O3 O 0 1 N N N N N N 2.282 6.039 1.875 -2.352 0.066 -2.582 O3 CUS 3 CUS C9 C9 C 0 1 N N S N N N 0.762 5.972 3.881 -0.869 -0.190 -0.730 C9 CUS 4 CUS C10 C10 C 0 1 N N N N N N 1.756 6.138 5.029 -1.659 0.399 0.457 C10 CUS 5 CUS C11 C11 C 0 1 N N N N N N 1.358 7.138 6.107 -2.966 -0.338 0.870 C11 CUS 6 CUS C16 C16 C 0 1 N N N N N N 1.206 6.408 7.431 -2.823 -1.064 2.224 C16 CUS 7 CUS C12 C12 C 0 1 N N N N N N 2.408 8.240 6.241 -4.201 0.586 0.864 C12 CUS 8 CUS N1 N1 N 0 1 N N N N N N 0.807 4.535 3.564 0.560 0.033 -0.544 N1 CUS 9 CUS CU1 CU1 CU ? 0 N N N N N N 2.140 3.933 2.133 1.305 0.897 -2.238 CU1 CUS 10 CUS C1 C1 C 0 1 N N N N N N 0.064 3.723 4.181 1.520 -0.749 -0.693 C1 CUS 11 CUS C2 C2 C 0 1 Y N N N N N -0.005 2.253 4.023 2.856 -0.374 -0.283 C2 CUS 12 CUS C7 C7 C 0 1 Y N N N N N 0.787 1.474 3.171 3.638 0.040 -1.358 C7 CUS 13 CUS O1 O1 O -1 1 N N N N N N 1.757 1.972 2.349 3.107 -0.113 -2.483 O1 CUS 14 CUS C6 C6 C 0 1 Y N N N N N 0.612 0.086 3.117 4.930 0.539 -1.062 C6 CUS 15 CUS C5 C5 C 0 1 Y N N N N N -0.356 -0.523 3.906 5.350 0.686 0.250 C5 CUS 16 CUS C4 C4 C 0 1 Y N N N N N -1.149 0.249 4.760 4.515 0.356 1.298 C4 CUS 17 CUS C3 C3 C 0 1 Y N N N N N -0.969 1.622 4.814 3.231 -0.080 1.036 C3 CUS 18 CUS H5 H5 H 0 1 N N N N N N -0.496 -1.593 3.860 6.216 1.017 0.426 H5 CUS 19 CUS H4 H4 H 0 1 N N N N N N -1.900 -0.223 5.376 4.808 0.458 2.188 H4 CUS 20 CUS H3 H3 H 0 1 N N N N N N -1.583 2.213 5.477 2.677 -0.357 1.746 H3 CUS 21 CUS H1 H1 H 0 1 N N N N N N -0.603 4.153 4.914 1.378 -1.607 -1.075 H1 CUS 22 CUS H9 H9 H 0 1 N N N N N N -0.246 6.315 4.159 -1.051 -1.168 -0.797 H9 CUS 23 CUS H101 H101 H 0 0 N N N N N N 1.885 5.157 5.509 -1.873 1.337 0.257 H101 CUS 24 CUS H102 H102 H 0 0 N N N N N N 2.715 6.466 4.601 -1.063 0.444 1.237 H102 CUS 25 CUS H11 H11 H 0 1 N N N N N N 0.394 7.594 5.835 -3.148 -1.042 0.194 H11 CUS 26 CUS H161 H161 H 0 0 N N N N N N 0.918 7.125 8.214 -3.643 -1.547 2.427 H161 CUS 27 CUS H162 H162 H 0 0 N N N N N N 0.428 5.636 7.337 -2.648 -0.416 2.928 H162 CUS 28 CUS H163 H163 H 0 0 N N N N N N 2.162 5.934 7.700 -2.084 -1.695 2.179 H163 CUS 29 CUS H121 H121 H 0 0 N N N N N N 2.099 8.948 7.024 -4.315 0.969 -0.022 H121 CUS 30 CUS H122 H122 H 0 0 N N N N N N 3.376 7.793 6.512 -4.079 1.302 1.511 H122 CUS 31 CUS H123 H123 H 0 0 N N N N N N 2.505 8.772 5.283 -4.996 0.074 1.095 H123 CUS 32 CUS H6 H6 H 0 1 N N N N N N 1.229 -0.511 2.462 5.507 0.767 -1.770 H6 CUS 33 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag CUS O2 CU1 SING N N 1 Y N CUS O2 C8 SING N N 2 N N CUS C8 O3 DOUB N N 3 N N CUS C8 C9 SING N N 4 N N CUS C9 N1 SING N N 5 N N CUS C9 H9 SING N N 6 N N CUS C9 C10 SING N N 7 N N CUS C10 H101 SING N N 8 N N CUS C10 H102 SING N N 9 N N CUS C10 C11 SING N N 10 N N CUS C11 H11 SING N N 11 N N CUS C11 C16 SING N N 12 N N CUS C11 C12 SING N N 13 N N CUS C16 H161 SING N N 14 N N CUS C16 H162 SING N N 15 N N CUS C16 H163 SING N N 16 N N CUS C12 H121 SING N N 17 N N CUS C12 H122 SING N N 18 N N CUS C12 H123 SING N N 19 N N CUS N1 C1 DOUB N N 20 N N CUS N1 CU1 SING N N 21 Y N CUS CU1 O1 SING N N 22 Y N CUS C1 C2 SING N N 23 N N CUS C1 H1 SING N N 24 N N CUS C2 C3 DOUB Y N 25 N N CUS C2 C7 SING Y N 26 N N CUS C7 O1 SING N N 27 N N CUS C7 C6 DOUB Y N 28 N N CUS C6 C5 SING Y N 29 N N CUS C6 H6 SING N N 30 N N CUS C5 H5 SING N N 31 N N CUS C5 C4 DOUB Y N 32 N N CUS C4 H4 SING N N 33 N N CUS C4 C3 SING Y N 34 N N CUS C3 H3 SING N N 35 N N # 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 CUS InChI InChI 1.06 "InChI=1S/C13H17NO3.Cu/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15;/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17);/q;+2/p-2/b14-8+;/t11-;/m0./s1" CUS InChIKey InChI 1.06 KPMFLJZVJBUURT-GKNZWTILSA-L CUS SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H]1N=Cc2ccccc2O[Cu]OC1=O" CUS SMILES CACTVS 3.385 "CC(C)C[CH]1N=Cc2ccccc2O[Cu]OC1=O" CUS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H]1C(=O)O[Cu]2[N]1=Cc3ccccc3O2" CUS SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC1C(=O)O[Cu]2[N]1=Cc3ccccc3O2" # _pdbx_chem_comp_identifier.comp_id CUS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(6~{S})-6-(2-methylpropyl)-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 CUS CU1 4 "square plane" "square planar" SPL FindGeo 2EB9 1 CUS CU1 4 square-planar "square planar" SPL MetalCoord 2EB9 # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id CUS _pdbx_chem_comp_atom_coordination_sphere.atom_id CU1 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SPL{Cu,N,N,O,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 2EB9 # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id CUS _pdbx_chem_comp_pcm.modified_residue_id HIS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom CU1 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom NE2 _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CUS "Create component" 2007-02-15 RCSB CUS "Modify descriptor" 2023-09-23 RCSB CUS "Other modification" 2026-07-17 RCSB CUS "Other modification" 2026-07-31 RCSB #