Resolved chemical identity

N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine

Deposited research ligand · no curated assay

complete_deposited_InChIKey

0 assay / association records0 preparations1 research-ligand PDB entries

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:OEDKOOAJXTXCQZ-UHFFFAOYSA-N
Full InChIKey: OEDKOOAJXTXCQZ-UHFFFAOYSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: 9AK
External identifiers: See deposited identity and source links

Reference formula: C6H16N2O
Calculated molecular weight: 132.207
Calculated descriptors: cLogP -0.6944 · TPSA 58.28 Å² · HBD 3 · 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: CC(C)(CNCCO)N
InChI: Not curated

{
  "aliases": [
    "N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine"
  ],
  "ccd_ids": [
    "9AK"
  ],
  "ccd_names": "[\"N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:OEDKOOAJXTXCQZ-UHFFFAOYSA-N",
  "connectivity_block": "OEDKOOAJXTXCQZ",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"9AK\": 0}",
  "formulae": "[\"C6 H16 N2 O\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "OEDKOOAJXTXCQZ-UHFFFAOYSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "CC(C)(CNCCO)N",
  "primary_name": "N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"9AK\": \"CC(C)(CNCCO)N\"}",
  "source_metadata_sha256": "{\"9AK\": \"f404410cab7756d5508851fc50fbb9dbe98e3e1ac61bb48dc2a4166e3154c46b\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/9AK"
  ]
}

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
5NV7 · 9AKPDB:5NV7:LIG:C:9AK:401:.	DNMT3B PWWP1Protein label chain A · ligand label chain C	native annotation core contactexperimentally deposited liganddeposited research ligand · research ligand. Deposited geometry is not solution affinity.	Core: 3.2869 Å Pfam: 3.2869 Å	View deposited instance
5NV7 · 9AKPDB:5NV7:LIG:F:9AK:401:.	DNMT3B PWWP1Protein label chain B · ligand label chain F	native annotation core contactexperimentally deposited liganddeposited research ligand · research ligand. Deposited geometry is not solution affinity.	Core: 3.4128 Å Pfam: 3.4128 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/9AK

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.