data_CA
#
_chem_comp.id CA
_chem_comp.name "CALCIUM ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula Ca
_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 40.078
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code CA
_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 CA
_chem_comp_atom.atom_id CA
_chem_comp_atom.alt_atom_id CA
_chem_comp_atom.type_symbol CA
_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 CA
_chem_comp_atom.pdbx_component_comp_id CA
_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
CA SMILES ACDLabs 10.04 "[Ca+2]"
CA SMILES_CANONICAL CACTVS 3.341 "[Ca++]"
CA SMILES CACTVS 3.341 "[Ca++]"
CA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Ca+2]"
CA SMILES "OpenEye OEToolkits" 1.5.0 "[Ca+2]"
CA InChI InChI 1.03 InChI=1S/Ca/q+2
CA InChIKey InChI 1.03 BHPQYMZQTOCNFJ-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
CA "SYSTEMATIC NAME" ACDLabs 10.04 calcium
CA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "calcium(+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
CA 'Create component' 1999-07-08 RCSB
CA 'Modify descriptor' 2011-06-04 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id CA
_pdbe_chem_comp_drugbank_details.drugbank_id DB14577
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Calcium cation'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 14127-61-8
_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
CA 'Calcium (2+)' DrugBank ?
CA 'Calcium ions' DrugBank ?
CA 'calcium(2+) ion' DrugBank ?
CA Calcium(2+)ions 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 CA
_pdbe_chem_comp_atom_depiction.atom_id CA
_pdbe_chem_comp_atom_depiction.element Ca
_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 CA
_pdbe_chem_comp_rdkit_properties.exactmw 39.961
_pdbe_chem_comp_rdkit_properties.amw 40.078
_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 37.484
_pdbe_chem_comp_rdkit_properties.tpsa 0
_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.381
_pdbe_chem_comp_rdkit_properties.CrippenMR 5.754
_pdbe_chem_comp_rdkit_properties.chi0v 2.915
_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 1.260
_pdbe_chem_comp_rdkit_properties.kappa1 2.260
_pdbe_chem_comp_rdkit_properties.kappa2 0.054
_pdbe_chem_comp_rdkit_properties.kappa3 0.435
_pdbe_chem_comp_rdkit_properties.Phi 0.121
#
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
CA UniChem DrugBank DB14577
CA UniChem 'KEGG LIGAND' C00076
CA UniChem ChEBI 29108
CA UniChem eMolecules 889676
CA UniChem fdasrs 2M83C4R6ZB
CA UniChem PharmGKB PA164712582
CA UniChem HMDB HMDB0000464
CA UniChem 'PubChem TPHARMA' 15264701
CA UniChem PubChem 271
CA UniChem Mcule MCULE-5396813937
CA UniChem ACTor 14127-61-8
CA UniChem ACTor 17787-72-3
CA UniChem Recon ca2
CA UniChem Nikkaji J643.972A
CA UniChem 'EPA CompTox Dashboard' DTXSID7037638
CA UniChem MetaboLights MTBLC29108
CA UniChem BRENDA 105635
CA UniChem BRENDA 123690
CA UniChem BRENDA 13153
CA UniChem BRENDA 15
CA UniChem BRENDA 165102
CA UniChem BRENDA 165103
CA UniChem BRENDA 21553
CA UniChem BRENDA 9524
CA UniChem Rhea 29108
CA UniChem rxnorm 'CALCIUM ION'
CA UniChem 'Probes And Drugs' PD094480
#
_pdbe_chem_comp_rdkit_conformer.comp_id CA
_pdbe_chem_comp_rdkit_conformer.atom_id CA
_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
#