data_CL
#
_chem_comp.id CL
_chem_comp.name 'CHLORIDE ION'
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula Cl
_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 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces CLO
_chem_comp.formula_weight 35.453
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code CL
_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 PDBJ
_chem_comp.pdbx_pcm N
#
_chem_comp_atom.comp_id CL
_chem_comp_atom.atom_id CL
_chem_comp_atom.alt_atom_id CL
_chem_comp_atom.type_symbol CL
_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 CL
_chem_comp_atom.pdbx_component_comp_id CL
_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
CL SMILES ACDLabs 10.04 '[Cl-]'
CL SMILES_CANONICAL CACTVS 3.341 '[Cl-]'
CL SMILES CACTVS 3.341 '[Cl-]'
CL SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 '[Cl-]'
CL SMILES 'OpenEye OEToolkits' 1.5.0 '[Cl-]'
CL InChI InChI 1.03 InChI=1S/ClH/h1H/p-1
CL InChIKey InChI 1.03 VEXZGXHMUGYJMC-UHFFFAOYSA-M
#
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
CL 'SYSTEMATIC NAME' ACDLabs 10.04 chloride
CL 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 chloride
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CL 'Create component' 1999-07-08 PDBJ
CL 'Modify descriptor' 2011-06-04 RCSB
CL 'Modify PCM' 2024-09-27 PDBE
#
_pdbe_chem_comp_drugbank_details.comp_id CL
_pdbe_chem_comp_drugbank_details.drugbank_id DB14547
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Chloride ion'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 16887-00-6
_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
CL Chloride DrugBank ?
CL 'Chloride (ion)' DrugBank ?
CL 'Chloride ions' DrugBank ?
CL Chloride(1-) DrugBank ?
CL 'Chlorine anion' DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id CL
_pdbe_chem_comp_drugbank_classification.drugbank_id DB14547
_pdbe_chem_comp_drugbank_classification.parent 'Homogeneous halogens'
_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Homogeneous halogens'
_pdbe_chem_comp_drugbank_classification.superclass 'Homogeneous non-metal compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.'
#
_pdbe_chem_comp_drugbank_targets.comp_id CL
_pdbe_chem_comp_drugbank_targets.drugbank_id DB14547
_pdbe_chem_comp_drugbank_targets.name 'Lanosterol 14-alpha demethylase'
_pdbe_chem_comp_drugbank_targets.organism Yeast
_pdbe_chem_comp_drugbank_targets.uniprot_id P10613
_pdbe_chem_comp_drugbank_targets.pharmacologically_active yes
_pdbe_chem_comp_drugbank_targets.ordinal 1
#
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 CL
_pdbe_chem_comp_atom_depiction.atom_id CL
_pdbe_chem_comp_atom_depiction.element Cl
_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 CL
_pdbe_chem_comp_rdkit_properties.exactmw 34.969
_pdbe_chem_comp_rdkit_properties.amw 35.453
_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 13.522
_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 1.134
_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 0.378
_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 0.290
_pdbe_chem_comp_rdkit_properties.kappa1 1.290
_pdbe_chem_comp_rdkit_properties.kappa2 1.738
_pdbe_chem_comp_rdkit_properties.kappa3 10.083
_pdbe_chem_comp_rdkit_properties.Phi 2.242
#
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
CL UniChem DrugBank DB14547
CL UniChem 'KEGG LIGAND' C00698
CL UniChem ChEBI 17996
CL UniChem eMolecules 491712
CL UniChem atlas chloride
CL UniChem fdasrs Q32ZN48698
CL UniChem HMDB HMDB0000492
CL UniChem Recon cl
CL UniChem Nikkaji J202.845J
CL UniChem BindingDb 26979
CL UniChem MetaboLights MTBLC17996
CL UniChem BRENDA 111979
CL UniChem BRENDA 141
CL UniChem BRENDA 298
CL UniChem Rhea 17996
CL UniChem ChemicalBook CB6403296
CL UniChem ChemicalBook CB9403297
CL UniChem rxnorm 'CHLORIDE ION'
CL UniChem 'Probes And Drugs' PD094508
CL UniChem 'EPA CompTox Dashboard' DTXSID6043969
CL UniChem 'PubChem TPHARMA' 15194104
CL UniChem PubChem 312
CL UniChem ACTor 16887-00-6
#
_pdbe_chem_comp_rdkit_conformer.comp_id CL
_pdbe_chem_comp_rdkit_conformer.atom_id CL
_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
#