Resolved chemical identity

(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide

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:FPDVOQXTUVFQHW-KGLIPLIRSA-N
Full InChIKey: FPDVOQXTUVFQHW-KGLIPLIRSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: A1IFS
External identifiers: See deposited identity and source links

Reference formula: C17H27N5O3S
Calculated molecular weight: 381.502
Calculated descriptors: cLogP 0.3707 · TPSA 95.5 Å² · HBD 1 · HBA 7RDKit 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: Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@H]3CCS(=O)(=O)C3
InChI: Not curated

{
  "aliases": [
    "(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide"
  ],
  "ccd_ids": [
    "A1IFS"
  ],
  "ccd_names": "[\"(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
  "connectivity_block": "FPDVOQXTUVFQHW",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"A1IFS\": 0}",
  "formulae": "[\"C17 H27 N5 O3 S\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "FPDVOQXTUVFQHW-KGLIPLIRSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@H]3CCS(=O)(=O)C3",
  "primary_name": "(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"A1IFS\": \"Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@H]3CCS(=O)(=O)C3\"}",
  "source_metadata_sha256": "{\"A1IFS\": \"285d1afe197f252c26f800f7b7feae6d8c378fe339adecfdc2b4848567f04379\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/A1IFS"
  ]
}

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
9FOC · A1IFSPDB:9FOC:LIG:C:A1IFS:401:.	NSD2 PWWP1Protein label chain A · ligand label chain C	native annotation core contactexperimentally studied ligandreported studied structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.9054 Å Pfam: 2.9054 Å	View deposited instance
9FOC · A1IFSPDB:9FOC:LIG:F:A1IFS:402:.	NSD2 PWWP1Protein label chain B · ligand label chain F	native annotation core contactexperimentally studied ligandreported studied structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.8919 Å Pfam: 2.8919 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.

Source-supported relationships

Relationship	Related identity / preparation	Scope	Source
has modeled candidate not exact identity	compound 11 (Collie 2025)	Assayed diastereomeric preparation: pyrrolidine 2S fixed and sulfolane center racemic in the SI name. A1IEG/A1IFS are modeled candidates in 9FOC; mixture affinity is not assigned to either pure stereoisomer. Composition ratio and fraction-to-CCD assignment remain unresolved.	Source

Provenance and reproducibility

Sources & downloads

https://www.rcsb.org/ligand/A1IFS

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.