data_NA
#
_chem_comp.id NA
_chem_comp.name "SODIUM ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula Na
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 1
_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 22.990
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code NA
_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 RCSB
#
_chem_comp_atom.comp_id NA
_chem_comp_atom.atom_id NA
_chem_comp_atom.alt_atom_id NA
_chem_comp_atom.type_symbol NA
_chem_comp_atom.charge 1
_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 NA
_chem_comp_atom.pdbx_component_comp_id NA
_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
NA SMILES ACDLabs 10.04 "[Na+]"
NA SMILES_CANONICAL CACTVS 3.341 "[Na+]"
NA SMILES CACTVS 3.341 "[Na+]"
NA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Na+]"
NA SMILES "OpenEye OEToolkits" 1.5.0 "[Na+]"
NA InChI InChI 1.03 InChI=1S/Na/q+1
NA InChIKey InChI 1.03 FKNQFGJONOIPTF-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
NA "SYSTEMATIC NAME" ACDLabs 10.04 sodium
NA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "sodium(+1) 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
NA 'Create component' 1999-07-08 RCSB
NA 'Modify descriptor' 2011-06-04 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id NA
_pdbe_chem_comp_drugbank_details.drugbank_id DB14516
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Sodium cation'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 17341-25-2
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
NA 'Sodium (ion)' DrugBank ?
NA 'Sodium ion' DrugBank ?
NA sodium(1+) DrugBank ?
#
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 NA
_pdbe_chem_comp_atom_depiction.atom_id NA
_pdbe_chem_comp_atom_depiction.element Na
_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 NA
_pdbe_chem_comp_rdkit_properties.exactmw 22.989
_pdbe_chem_comp_rdkit_properties.amw 22.990
_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 29.782
_pdbe_chem_comp_rdkit_properties.tpsa 0
_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.996
_pdbe_chem_comp_rdkit_properties.CrippenMR 0
_pdbe_chem_comp_rdkit_properties.chi0v 3
_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 1
_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 1
_pdbe_chem_comp_rdkit_properties.kappa1 2
_pdbe_chem_comp_rdkit_properties.kappa2 0
_pdbe_chem_comp_rdkit_properties.kappa3 1
_pdbe_chem_comp_rdkit_properties.Phi 0
#
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
NA UniChem DrugBank DB14516
NA UniChem 'KEGG LIGAND' C01330
NA UniChem ChEBI 29101
NA UniChem eMolecules 519280
NA UniChem fdasrs LYR4M0NH37
NA UniChem HMDB HMDB0000588
NA UniChem 'PubChem TPHARMA' 15119549
NA UniChem Recon na1
NA UniChem MetaboLights MTBLC29101
NA UniChem BRENDA 135834
NA UniChem BRENDA 1602
NA UniChem BRENDA 202160
NA UniChem BRENDA 202693
NA UniChem BRENDA 202694
NA UniChem BRENDA 208282
NA UniChem BRENDA 208283
NA UniChem BRENDA 208284
NA UniChem BRENDA 208285
NA UniChem BRENDA 2375
NA UniChem BRENDA 48042
NA UniChem BRENDA 48043
NA UniChem BRENDA 59
NA UniChem Rhea 29101
NA UniChem rxnorm 'SODIUM CATION'
NA UniChem 'Probes And Drugs' PD094540
NA UniChem 'EPA CompTox Dashboard' DTXSID8037671
NA UniChem PubChem 923
NA UniChem Mcule MCULE-3833394421
NA UniChem ACTor 17341-25-2
NA UniChem Nikkaji J1.085.483K
#
_pdbe_chem_comp_rdkit_conformer.comp_id NA
_pdbe_chem_comp_rdkit_conformer.atom_id NA
_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
#