data_PO4
#
_chem_comp.id PO4
_chem_comp.name "PHOSPHATE ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula "O4 P"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge -3
_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 IPS
_chem_comp.formula_weight 94.971
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code PO4
_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 1IXG
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
PO4 P P P 0 1 N N N N N N 29.995 23.516 13.249 0.000 0.000 0.000 P PO4 1
PO4 O1 O1 O 0 1 N N N N N N 31.092 22.988 14.164 0.000 -1.288 -0.911 O1 PO4 2
PO4 O2 O2 O -1 1 N N N N N N 30.404 24.896 12.647 0.000 1.288 -0.911 O2 PO4 3
PO4 O3 O3 O -1 1 N N N N N N 29.646 22.518 12.126 -1.288 0.000 0.911 O3 PO4 4
PO4 O4 O4 O -1 1 N N N N N N 28.727 23.744 14.161 1.288 0.000 0.911 O4 PO4 5
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
PO4 P O1 DOUB N N 1
PO4 P O2 SING N N 2
PO4 P O3 SING N N 3
PO4 P O4 SING N N 4
#
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
PO4 SMILES ACDLabs 10.04 "[O-]P([O-])([O-])=O"
PO4 SMILES_CANONICAL CACTVS 3.341 "[O-][P]([O-])([O-])=O"
PO4 SMILES CACTVS 3.341 "[O-][P]([O-])([O-])=O"
PO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-]P(=O)([O-])[O-]"
PO4 SMILES "OpenEye OEToolkits" 1.5.0 "[O-]P(=O)([O-])[O-]"
PO4 InChI InChI 1.03 InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
PO4 InChIKey InChI 1.03 NBIIXXVUZAFLBC-UHFFFAOYSA-K
#
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
PO4 "SYSTEMATIC NAME" ACDLabs 10.04 phosphate
PO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 phosphate
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PO4 'Create component' 1999-07-08 EBI
PO4 'Modify descriptor' 2011-06-04 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id PO4
_pdbe_chem_comp_drugbank_details.drugbank_id DB14523
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Phosphate ion'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 14265-44-2
_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
PO4 Orthophosphate DrugBank ?
PO4 Phosphate DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id PO4
_pdbe_chem_comp_drugbank_classification.drugbank_id DB14523
_pdbe_chem_comp_drugbank_classification.parent 'Non-metal phosphates'
_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Non-metal oxoanionic compounds'
_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 non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.'
#
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.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
PO4 P P 4.299 0.000 1
PO4 O1 O 5.598 0.750 2
PO4 O2 O 3.000 -0.750 3
PO4 O3 O 3.549 1.299 4
PO4 O4 O 5.049 -1.299 5
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
PO4 P O1 DOUBLE NONE 1
PO4 P O2 SINGLE NONE 2
PO4 P O3 SINGLE NONE 3
PO4 P O4 SINGLE NONE 4
#
_pdbe_chem_comp_substructure.comp_id PO4
_pdbe_chem_comp_substructure.substructure_name phosphate
_pdbe_chem_comp_substructure.id F1
_pdbe_chem_comp_substructure.substructure_type fragment
_pdbe_chem_comp_substructure.substructure_smiles O=P(O)(O)O
_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
_pdbe_chem_comp_substructure.substructure_inchikeys NBIIXXVUZAFLBC-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
PO4 O2 F1 1
PO4 P F1 1
PO4 O1 F1 1
PO4 O3 F1 1
PO4 O4 F1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id PO4
_pdbe_chem_comp_rdkit_properties.exactmw 94.955
_pdbe_chem_comp_rdkit_properties.amw 94.970
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4
_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 4
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5
_pdbe_chem_comp_rdkit_properties.NumAtoms 5
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5
_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 28.307
_pdbe_chem_comp_rdkit_properties.tpsa 86.250
_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.825
_pdbe_chem_comp_rdkit_properties.CrippenMR 7.606
_pdbe_chem_comp_rdkit_properties.chi0v 2.975
_pdbe_chem_comp_rdkit_properties.chi1v 2.191
_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 2.080
_pdbe_chem_comp_rdkit_properties.chi1n 0.730
_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 0.110
_pdbe_chem_comp_rdkit_properties.kappa1 5.110
_pdbe_chem_comp_rdkit_properties.kappa2 1.065
_pdbe_chem_comp_rdkit_properties.kappa3 1512.242
_pdbe_chem_comp_rdkit_properties.Phi 1.088
#
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
PO4 UniChem DrugBank DB14523
PO4 UniChem ChEBI 18367
PO4 UniChem eMolecules 882178
PO4 UniChem fdasrs NK08V8K8HR
PO4 UniChem NMRShiftDB 30000818
PO4 UniChem BindingDb 50155537
PO4 UniChem MetaboLights MTBLC18367
PO4 UniChem BRENDA 21671
PO4 UniChem BRENDA 867
PO4 UniChem ChemicalBook CB3409949
PO4 UniChem ChemicalBook CB7191961
PO4 UniChem rxnorm 'PHOSPHATE ION'
PO4 UniChem 'Probes And Drugs' PD094531
PO4 UniChem CCDC EXIZIX
PO4 UniChem 'EPA CompTox Dashboard' DTXSID7039672
PO4 UniChem 'PubChem TPHARMA' 15218698
PO4 UniChem PubChem 1061
PO4 UniChem ACTor 14265-44-2
PO4 UniChem Nikkaji J215.970H
PO4 UniChem Nikkaji J351.173A
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
PO4 P 0.001 0.000 0.036 ETKDGv3 1
PO4 O1 0.048 0.003 1.546 ETKDGv3 2
PO4 O2 1.518 -0.430 -0.574 ETKDGv3 3
PO4 O3 -1.155 -1.116 -0.490 ETKDGv3 4
PO4 O4 -0.413 1.543 -0.518 ETKDGv3 5
#