data_CD
#
_chem_comp.id CD
_chem_comp.name "CADMIUM ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula Cd
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 2
_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 112.411
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code CD
_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 ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
#
_chem_comp_atom.comp_id CD
_chem_comp_atom.atom_id CD
_chem_comp_atom.alt_atom_id CD
_chem_comp_atom.type_symbol CD
_chem_comp_atom.charge 2
_chem_comp_atom.pdbx_align 0
_chem_comp_atom.pdbx_aromatic_flag N
_chem_comp_atom.pdbx_leaving_atom_flag N
_chem_comp_atom.pdbx_stereo_config N
_chem_comp_atom.pdbx_backbone_atom_flag N
_chem_comp_atom.pdbx_n_terminal_atom_flag N
_chem_comp_atom.pdbx_c_terminal_atom_flag N
_chem_comp_atom.model_Cartn_x 0.000
_chem_comp_atom.model_Cartn_y 0.000
_chem_comp_atom.model_Cartn_z 0.000
_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
_chem_comp_atom.pdbx_component_atom_id CD
_chem_comp_atom.pdbx_component_comp_id CD
_chem_comp_atom.pdbx_ordinal 1
#
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
CD SMILES ACDLabs 10.04 "[Cd+2]"
CD SMILES_CANONICAL CACTVS 3.341 "[Cd++]"
CD SMILES CACTVS 3.341 "[Cd++]"
CD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Cd+2]"
CD SMILES "OpenEye OEToolkits" 1.5.0 "[Cd+2]"
CD InChI InChI 1.03 InChI=1S/Cd/q+2
CD InChIKey InChI 1.03 WLZRMCYVCSSEQC-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
CD "SYSTEMATIC NAME" ACDLabs 10.04 cadmium
CD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "cadmium(+2) cation"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CD 'Create component' 1999-07-08 EBI
CD 'Modify descriptor' 2011-06-04 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
_pdbe_chem_comp_atom_depiction.comp_id CD
_pdbe_chem_comp_atom_depiction.atom_id CD
_pdbe_chem_comp_atom_depiction.element Cd
_pdbe_chem_comp_atom_depiction.model_Cartn_x 3.000
_pdbe_chem_comp_atom_depiction.model_Cartn_y 0.000
_pdbe_chem_comp_atom_depiction.pdbx_ordinal 1
#
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id CD
_pdbe_chem_comp_rdkit_properties.exactmw 113.902
_pdbe_chem_comp_rdkit_properties.amw 112.412
_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 1
_pdbe_chem_comp_rdkit_properties.NumAtoms 1
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 1
_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 27.651
_pdbe_chem_comp_rdkit_properties.tpsa 0
_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.003
_pdbe_chem_comp_rdkit_properties.CrippenMR 0
_pdbe_chem_comp_rdkit_properties.chi0v 4.743
_pdbe_chem_comp_rdkit_properties.chi1v 0
_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 0.707
_pdbe_chem_comp_rdkit_properties.chi1n 0
_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 0.922
_pdbe_chem_comp_rdkit_properties.kappa1 1.922
_pdbe_chem_comp_rdkit_properties.kappa2 0.007
_pdbe_chem_comp_rdkit_properties.kappa3 1.260
_pdbe_chem_comp_rdkit_properties.Phi 0.013
#
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
CD UniChem 'KEGG LIGAND' C01413
CD UniChem ChEBI 48775
CD UniChem fdasrs T494FZ4G8G
CD UniChem HMDB HMDB0003638
CD UniChem 'PubChem TPHARMA' 15321203
CD UniChem PubChem 31193
CD UniChem ACTor 22537-48-0
CD UniChem 'EPA CompTox Dashboard' DTXSID60177060
CD UniChem BRENDA 105651
CD UniChem BRENDA 105652
CD UniChem BRENDA 13155
CD UniChem BRENDA 16651
CD UniChem BRENDA 224887
CD UniChem BRENDA 224888
CD UniChem BRENDA 52
CD UniChem BRENDA 8695
CD UniChem Rhea 48775
CD UniChem ChemicalBook CB8767293
CD UniChem rxnorm 'CADMIUM CATION'
CD UniChem Mcule MCULE-5126836649
#
_pdbe_chem_comp_rdkit_conformer.comp_id CD
_pdbe_chem_comp_rdkit_conformer.atom_id CD
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit 0.000
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit 0.000
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit 0.000
_pdbe_chem_comp_rdkit_conformer.rdkit_method ETKDGv3
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal 1
#