Resolved chemical identity

5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine

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:ZJUKTBDSGOFHSH-WFMPWKQPSA-O
Full InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-O
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: SAO
External identifiers: See deposited identity and source links

Reference formula: C14H21N6O5S+
Calculated molecular weight: 385.426
Calculated descriptors: cLogP -2.1539 · TPSA 184.25 Å² · HBD 5 · HBA 10RDKit 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: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N
InChI: Not curated

{
  "aliases": [
    "5\u0027-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5\u0027-thioadenosine"
  ],
  "ccd_ids": [
    "SAO"
  ],
  "ccd_names": "[\"5\u0027-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5\u0027-thioadenosine\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
  "connectivity_block": "ZJUKTBDSGOFHSH",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"SAO\": 1}",
  "formulae": "[\"C14 H21 N6 O5 S\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "ZJUKTBDSGOFHSH-WFMPWKQPSA-O",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N",
  "primary_name": "5\u0027-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5\u0027-thioadenosine",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"SAO\": \"c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N\"}",
  "source_metadata_sha256": "{\"SAO\": \"e87761015b32c91dac4f9726f7bf0c880adf2a84c0809c7ece1579bc98d544ad\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/SAO"
  ]
}

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
9Q7U · SAOPDB:9Q7U:LIG:U:SAO:1004:.	DNMT3A PWWP1Protein label chain M · ligand label chain U	noncore contact in multidomain chainbiological cofactornon pwwp biological cofactor · other component. Deposited geometry is not solution affinity.	Core: 35.036 Å Pfam: 24.371 Å	View deposited instance
9Q7U · SAOPDB:9Q7U:LIG:Y:SAO:1004:.	DNMT3A PWWP1Protein label chain N · ligand label chain Y	noncore contact in multidomain chainbiological cofactornon pwwp biological cofactor · other component. Deposited geometry is not solution affinity.	Core: 52.6603 Å Pfam: 52.6603 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/SAO

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.