4-[[cyclopropyl-[(~{Z})-2-methyl-4-(5-oxidanylidene-2~{H}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{N}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide

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:AIMZAKOWTDKKHP-HNECRKQMSA-N
Full InChIKey: AIMZAKOWTDKKHP-HNECRKQMSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: A1J21
External identifiers: See deposited identity and source links

Reference formula: Not curated
Calculated molecular weight
Calculated descriptors: Not calculated
Depiction validation: source smiles inchikey disagreement no depiction

SMILES, InChI & complete identity record

Isomeric SMILES: CC(/C=C\C1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(c3)CCN(C)C(=O)c4ccc(cc4)CO)C5CC5
InChI: Not curated

{
  "aliases": [
    "4-[[cyclopropyl-[(~{Z})-2-methyl-4-(5-oxidanylidene-2~{H}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{N}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide"
  ],
  "ccd_ids": [
    "A1J21"
  ],
  "ccd_names": "[\"4-[[cyclopropyl-[(~{Z})-2-methyl-4-(5-oxidanylidene-2~{H}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{N}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:AIMZAKOWTDKKHP-HNECRKQMSA-N",
  "connectivity_block": "AIMZAKOWTDKKHP",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"A1J21\": 0}",
  "formulae": "[\"C37 H40 N4 O6\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "AIMZAKOWTDKKHP-HNECRKQMSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "CC(/C=C\\C1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(c3)CCN(C)C(=O)c4ccc(cc4)CO)C5CC5",
  "primary_name": "4-[[cyclopropyl-[(~{Z})-2-methyl-4-(5-oxidanylidene-2~{H}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{N}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"A1J21\": \"CC(/C=C\\\\C1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(c3)CCN(C)C(=O)c4ccc(cc4)CO)C5CC5\"}",
  "source_metadata_sha256": "{\"A1J21\": \"5ee47f728e943dd3df5f1f65970fbd65471253754b62df61fadb7fc88f14902a\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/A1J21"
  ]
}

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
29HI · A1J21PDB:29HI:LIG:F:A1J21:501:.	NSD2 PWWP1Protein label chain B · ligand label chain F	native annotation core contactexperimentally studied degraderreported degrader structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.259 Å Pfam: 2.259 Å	View deposited instance
29HI · A1J21PDB:29HI:LIG:F:A1J21:501:.	NSD2 PWWP2Protein label chain B · ligand label chain F	noncore contact in multidomain chainexperimentally studied degraderreported degrader structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: — Å Pfam: — 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/A1J21

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.