data_ZN
#
_chem_comp.id ZN
_chem_comp.name "ZINC ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula Zn
_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 65.409
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ZN
_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 ZN
_chem_comp_atom.atom_id ZN
_chem_comp_atom.alt_atom_id ZN
_chem_comp_atom.type_symbol ZN
_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 ZN
_chem_comp_atom.pdbx_component_comp_id ZN
_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
ZN SMILES ACDLabs 10.04 "[Zn+2]"
ZN SMILES_CANONICAL CACTVS 3.341 "[Zn++]"
ZN SMILES CACTVS 3.341 "[Zn++]"
ZN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Zn+2]"
ZN SMILES "OpenEye OEToolkits" 1.5.0 "[Zn+2]"
ZN InChI InChI 1.03 InChI=1S/Zn/q+2
ZN InChIKey InChI 1.03 PTFCDOFLOPIGGS-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
ZN "SYSTEMATIC NAME" ACDLabs 10.04 zinc
ZN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "zinc(+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
ZN 'Create component' 1999-07-08 RCSB
ZN 'Modify descriptor' 2011-06-04 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id ZN
_pdbe_chem_comp_drugbank_details.drugbank_id DB14532
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Zinc cation'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 23713-49-7
_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
ZN 'Zinc ion' DrugBank ?
ZN 'Zinc ion(2+)' DrugBank ?
ZN 'Zinc, ion (Zn2+)' DrugBank ?
ZN Zinc(2+) DrugBank ?
ZN Zinc(II) 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 ZN
_pdbe_chem_comp_atom_depiction.atom_id ZN
_pdbe_chem_comp_atom_depiction.element Zn
_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 ZN
_pdbe_chem_comp_rdkit_properties.exactmw 63.928
_pdbe_chem_comp_rdkit_properties.amw 65.390
_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 20.252
_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 3.674
_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 0.623
_pdbe_chem_comp_rdkit_properties.kappa1 1.623
_pdbe_chem_comp_rdkit_properties.kappa2 0.228
_pdbe_chem_comp_rdkit_properties.kappa3 3.040
_pdbe_chem_comp_rdkit_properties.Phi 0.369
#
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
ZN UniChem ChEMBL CHEMBL1236970
ZN UniChem DrugBank DB14532
ZN UniChem BRENDA 932
ZN UniChem Rhea 29105
ZN UniChem rxnorm 'ZINC CATION'
ZN UniChem 'Probes And Drugs' PD013418
ZN UniChem 'KEGG LIGAND' C00038
ZN UniChem ChEBI 29105
ZN UniChem fdasrs 13S1S8SF37
ZN UniChem HMDB HMDB0015532
ZN UniChem 'PubChem TPHARMA' 15194136
ZN UniChem PubChem 32051
ZN UniChem Mcule MCULE-6561885094
ZN UniChem ACTor 23713-49-7
ZN UniChem Recon HC02172
ZN UniChem BindingDb 16
ZN UniChem MetaboLights MTBLC29105
ZN UniChem BRENDA 14
ZN UniChem BRENDA 150
ZN UniChem BRENDA 228543
ZN UniChem BRENDA 228544
ZN UniChem BRENDA 242813
ZN UniChem BRENDA 32427
ZN UniChem BRENDA 32428
ZN UniChem ClinicalTrials 'ZINC ION'
#
_pdbe_chem_comp_rdkit_conformer.comp_id ZN
_pdbe_chem_comp_rdkit_conformer.atom_id ZN
_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
#