data_CUA
#
_chem_comp.id CUA
_chem_comp.name "DINUCLEAR COPPER ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula Cu2
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2011-06-04
_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 127.092
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code CUA
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 2CUA
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
#
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
CUA CU1 CU1 CU 0 0 N N N N N N 3.251 14.825 31.624 0.000 0.000 -0.870 CU1 CUA 1
CUA CU2 CU2 CU 0 0 N N N N N N 1.399 16.426 32.144 0.000 0.000 0.870 CU2 CUA 2
#
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
CUA SMILES ACDLabs 10.04 "[Cu][Cu]"
CUA SMILES_CANONICAL CACTVS 3.341 "[Cu][Cu]"
CUA SMILES CACTVS 3.341 "[Cu][Cu]"
CUA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cu][Cu]"
CUA SMILES "OpenEye OEToolkits" 1.5.0 "[Cu][Cu]"
CUA InChI InChI 1.03 InChI=1S/2Cu
CUA InChIKey InChI 1.03 ALKZAGKDWUSJED-UHFFFAOYSA-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
CUA "SYSTEMATIC NAME" ACDLabs 10.04 dicopper(Cu-Cu)
CUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cupriocopper
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CUA 'Create component' 1999-07-08 EBI
CUA 'Modify descriptor' 2011-06-04 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.03.3 'Core functionality.'
pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
CUA CU1 Cu 3.000 0.000 1
CUA CU2 Cu 4.500 0.000 2
#
_pdbe_chem_comp_bond_depiction.comp_id CUA
_pdbe_chem_comp_bond_depiction.atom_id_1 CU1
_pdbe_chem_comp_bond_depiction.atom_id_2 CU2
_pdbe_chem_comp_bond_depiction.value_order SINGLE
_pdbe_chem_comp_bond_depiction.bond_dir NONE
_pdbe_chem_comp_bond_depiction.pdbx_ordinal 1
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id CUA
_pdbe_chem_comp_rdkit_properties.exactmw 125.859
_pdbe_chem_comp_rdkit_properties.amw 127.092
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0
_pdbe_chem_comp_rdkit_properties.NumHBD 0
_pdbe_chem_comp_rdkit_properties.NumHBA 0
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 2
_pdbe_chem_comp_rdkit_properties.NumAtoms 2
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0
_pdbe_chem_comp_rdkit_properties.NumRings 0
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 28.797
_pdbe_chem_comp_rdkit_properties.tpsa 0
_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.005
_pdbe_chem_comp_rdkit_properties.CrippenMR 0
_pdbe_chem_comp_rdkit_properties.chi0v 2.486
_pdbe_chem_comp_rdkit_properties.chi1v 1.545
_pdbe_chem_comp_rdkit_properties.chi2v 0
_pdbe_chem_comp_rdkit_properties.chi3v 0
_pdbe_chem_comp_rdkit_properties.chi4v 0
_pdbe_chem_comp_rdkit_properties.chi0n 0.603
_pdbe_chem_comp_rdkit_properties.chi1n 0.091
_pdbe_chem_comp_rdkit_properties.chi2n 0
_pdbe_chem_comp_rdkit_properties.chi3n 0
_pdbe_chem_comp_rdkit_properties.chi4n 0
_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.039
_pdbe_chem_comp_rdkit_properties.kappa1 3.039
_pdbe_chem_comp_rdkit_properties.kappa2 2.039
_pdbe_chem_comp_rdkit_properties.kappa3 0.001
_pdbe_chem_comp_rdkit_properties.Phi 3.098
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
CUA UniChem PDBe CUA
CUA UniChem SureChEMBL SCHEMBL38730
CUA UniChem PubChem 166656
CUA UniChem 'EPA CompTox Dashboard' DTXSID30153437
CUA UniChem ACTor 12190-70-4
CUA UniChem PubChem 444924
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
CUA CU1 0.758 0.000 0.000 ETKDGv3 1
CUA CU2 -0.758 0.000 0.000 ETKDGv3 2
#
