Resolved chemical identity

[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone

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:YWRNHBFWWBSTNH-QMMMGPOBSA-N
Full InChIKey: YWRNHBFWWBSTNH-QMMMGPOBSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: A1A4B
External identifiers: See deposited identity and source links

Reference formula: C11H16N2OS
Calculated molecular weight: 224.329
Calculated descriptors: cLogP 2.4661 · TPSA 33.2 Å² · HBD 0 · 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: Cc1c(scn1)C(=O)N2CCCC[C@@H]2C
InChI: Not curated

{
  "aliases": [
    "[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone"
  ],
  "ccd_ids": [
    "A1A4B"
  ],
  "ccd_names": "[\"[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:YWRNHBFWWBSTNH-QMMMGPOBSA-N",
  "connectivity_block": "YWRNHBFWWBSTNH",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"A1A4B\": 0}",
  "formulae": "[\"C11 H16 N2 O S\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "YWRNHBFWWBSTNH-QMMMGPOBSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "Cc1c(scn1)C(=O)N2CCCC[C@@H]2C",
  "primary_name": "[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"A1A4B\": \"Cc1c(scn1)C(=O)N2CCCC[C@@H]2C\"}",
  "source_metadata_sha256": "{\"A1A4B\": \"1d97a44d06c5e7ccade9776667256c8ebef1e5f83afbb51a5a593c8ceff5c95f\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/A1A4B"
  ]
}

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
7HGG · A1A4BPDB:7HGG:LIG:J:A1A4B: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: 3.5794 Å Pfam: 3.5794 Å	View deposited instance
7HGG · A1A4BPDB:7HGG:LIG:J:A1A4B: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: 2.4566 Å Pfam: 2.4566 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/A1A4B

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.