Resolved chemical identity

3-CYCLOHEXYL-1-PROPYLSULFONIC ACID

Other PDB component · not a studied ligand

complete_deposited_InChIKey

0 assay / association records0 preparations0 research-ligand PDB entries

No deposited PWWP research-ligand geometry is classified for this preparation in the selected release. Deposition of a buffer/ion is not binding evidence.

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:PJWWRFATQTVXHA-UHFFFAOYSA-N
Full InChIKey: PJWWRFATQTVXHA-UHFFFAOYSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: CXS
External identifiers: See deposited identity and source links

Reference formula: C9H19NO3S
Calculated molecular weight: 221.322
Calculated descriptors: cLogP 1.1866 · TPSA 66.4 Å² · HBD 2 · 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: C1CCC(CC1)NCCCS(=O)(=O)O
InChI: Not curated

{
  "aliases": [
    "3-CYCLOHEXYL-1-PROPYLSULFONIC ACID"
  ],
  "ccd_ids": [
    "CXS"
  ],
  "ccd_names": "[\"3-CYCLOHEXYL-1-PROPYLSULFONIC ACID\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:PJWWRFATQTVXHA-UHFFFAOYSA-N",
  "connectivity_block": "PJWWRFATQTVXHA",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"CXS\": 0}",
  "formulae": "[\"C9 H19 N O3 S\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "PJWWRFATQTVXHA-UHFFFAOYSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "C1CCC(CC1)NCCCS(=O)(=O)O",
  "primary_name": "3-CYCLOHEXYL-1-PROPYLSULFONIC ACID",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"CXS\": \"C1CCC(CC1)NCCCS(=O)(=O)O\"}",
  "source_metadata_sha256": "{\"CXS\": \"69c4f4587c24f1641d889df1f0f0f42e215c2ce4a36f0e47c027560ecf3e250e\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/CXS"
  ]
}

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
9S81 · CXSPDB:9S81:LIG:D:CXS:101:.	PSIP1 PWWP1Protein label chain A · ligand label chain D	native annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.	Core: 2.5385 Å Pfam: 2.5385 Å	View deposited instance
9S81 · CXSPDB:9S81:LIG:E:CXS:101:.	PSIP1 PWWP1Protein label chain B · ligand label chain E	native annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.	Core: 2.7117 Å Pfam: 2.7117 Å	View deposited instance
9S81 · CXSPDB:9S81:LIG:F:CXS:101:.	PSIP1 PWWP1Protein label chain C · ligand label chain F	native annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.	Core: 3.0423 Å Pfam: 2.3724 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/CXS

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.