Resolved chemical identity

(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine

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:WFCPFRCXTJZDAM-RQJHMYQMSA-N
Full InChIKey: WFCPFRCXTJZDAM-RQJHMYQMSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: A1A3R
External identifiers: See deposited identity and source links

Reference formula: C9H14ClN3OS
Calculated molecular weight: 247.751
Calculated descriptors: cLogP 1.8007 · TPSA 38.25 Å² · HBD 0 · HBA 5RDKit 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[C@H]1CN([C@@H](CO1)C)Cc2c(snn2)Cl
InChI: Not curated

{
  "aliases": [
    "(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine"
  ],
  "ccd_ids": [
    "A1A3R"
  ],
  "ccd_names": "[\"(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:WFCPFRCXTJZDAM-RQJHMYQMSA-N",
  "connectivity_block": "WFCPFRCXTJZDAM",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"A1A3R\": 0}",
  "formulae": "[\"C9 H14 Cl N3 O S\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "WFCPFRCXTJZDAM-RQJHMYQMSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "C[C@H]1CN([C@@H](CO1)C)Cc2c(snn2)Cl",
  "primary_name": "(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"A1A3R\": \"C[C@H]1CN([C@@H](CO1)C)Cc2c(snn2)Cl\"}",
  "source_metadata_sha256": "{\"A1A3R\": \"d323a00c07b20c0c5679708fc69c46a31b32f07c91ccbe349c81d7feda726220\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/A1A3R"
  ]
}

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
7HGT · A1A3RPDB:7HGT:LIG:J:A1A3R:103:.	HDGFL2 PWWP1Protein label chain A · ligand label chain J	native annotation core contactexperimentally deposited fragmentscreened fragment structure · research ligand. Deposited geometry is not solution affinity.	Core: 3.7237 Å Pfam: 3.7237 Å	View deposited instance
7HGT · A1A3RPDB:7HGT:LIG:J:A1A3R:103:.	HDGFL2 PWWP1Protein label chain B · ligand label chain J	native annotation core contactexperimentally deposited fragmentscreened fragment structure · research ligand. Deposited geometry is not solution affinity.	Core: 3.0709 Å Pfam: 3.0709 Å	View deposited instance
7HGT · A1A3RPDB:7HGT:LIG:L:A1A3R:102:.	HDGFL2 PWWP1Protein label chain C · ligand label chain L	native annotation core contactexperimentally deposited fragmentscreened fragment structure · research ligand. Deposited geometry is not solution affinity.	Core: 2.3823 Å Pfam: 2.3823 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/A1A3R

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.