Resolved chemical identity

DI(HYDROXYETHYL)ETHER

Other PDB component · not a studied ligand

complete_deposited_InChIKey

0 assay / association records0 preparations0 research-ligand PDB entries

No deposited PWWP research-ligand geometry is classified for this preparation in the selected release. Deposition of a buffer/ion is not binding evidence.

Clinical / development status: Not independently curated. A chemical probe classification does not imply medicinal approval.

Identity is separate from preparation

Chemical identity

Stable identity: INCHIKEY:MTHSVFCYNBDYFN-UHFFFAOYSA-N
Full InChIKey: MTHSVFCYNBDYFN-UHFFFAOYSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: PEG
External identifiers: See deposited identity and source links

Reference formula: C4H10O3
Calculated molecular weight: 106.121
Calculated descriptors: cLogP -1.0124 · TPSA 49.69 Å² · HBD 2 · HBA 3RDKit 2025.09.3; calculations for this source identity, not experimental measurements.
Depiction validation: verified smiles full inchikey match

SMILES, InChI & complete identity record

Isomeric SMILES: C(COCCO)O
InChI: Not curated

{
  "aliases": [
    "DI(HYDROXYETHYL)ETHER"
  ],
  "ccd_ids": [
    "PEG"
  ],
  "ccd_names": "[\"DI(HYDROXYETHYL)ETHER\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:MTHSVFCYNBDYFN-UHFFFAOYSA-N",
  "connectivity_block": "MTHSVFCYNBDYFN",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"PEG\": 0}",
  "formulae": "[\"C4 H10 O3\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "MTHSVFCYNBDYFN-UHFFFAOYSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "C(COCCO)O",
  "primary_name": "DI(HYDROXYETHYL)ETHER",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"PEG\": \"C(COCCO)O\"}",
  "source_metadata_sha256": "{\"PEG\": \"2350df132e9e1b1590cea50b647128e20bdd9169cfd28444734906b6f75073a5\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/PEG"
  ]
}

Measured target and original context

Bioactivity & experimental observations

Download assay CSV

Each row is one source-specific observation. Repeated measurements of this compound are not independent compounds. Direct binding, functional displacement and cellular outcomes retain their distinct endpoints.

Preparation	Tested target & construct	Method / endpoint	Original observation	Conditions & uncertainty	Source & verification
No observations match these filters. Missing curation is not evidence of biological inactivity.

Exact deposited instances

Experimental structures

Native-core and broader Pfam proximity are distinguished from contacts elsewhere in a protein. Each action opens the actual deposited ligand instance. Geometric proximity does not supply a measured binding affinity.

Entry / ligand	Native domain & protein chain	Geometric evidence	Minimum distance	Inspect
3PMI · PEGPDB:3PMI:LIG:F:PEG:10:.	PWWP3A PWWP1Protein label chain A · ligand label chain F	native annotation core contactcrystallization additivecrystallization additive · other component. Deposited geometry is not solution affinity.	Core: 4.2485 Å Pfam: 3.6142 Å	View deposited instance
3PMI · PEGPDB:3PMI:LIG:F:PEG:10:.	PWWP3A PWWP1Protein label chain B · ligand label chain F	native annotation core contactcrystallization additivecrystallization additive · other component. Deposited geometry is not solution affinity.	Core: 3.7578 Å Pfam: 3.7578 Å	View deposited instance
4N4H · PEGPDB:4N4H:LIG:E:PEG:403:.	Zmynd11 PWWP1Protein label chain A · ligand label chain E	noncore contact in multidomain chaincrystallization additivecrystallization additive · other component. Deposited geometry is not solution affinity.	Core: 19.0145 Å Pfam: 19.0145 Å	View deposited instance
4N4I · PEGPDB:4N4I:LIG:E:PEG:403:.	Zmynd11 PWWP1Protein label chain A · ligand label chain E	noncore contact in multidomain chaincrystallization additivecrystallization additive · other component. Deposited geometry is not solution affinity.	Core: 19.224 Å Pfam: 19.224 Å	View deposited instance

Preparations, identities and controls remain separate

Experimental context

No measured preparation is linked to this deposited identity in the curated snapshot.

Provenance and reproducibility

Sources & downloads

https://www.rcsb.org/ligand/PEG

Download complete evidence JSON Curation methods & source receipts

Snapshot 2026-10-26 · phase5-1.0.0 · original measurements, operators, constructs and uncertainty are retained in the exports.