Ontology mapping
- Primary identifier
-
NCIT:C152482 - Notes
- Original CAS, NCIT, FDA 3A71182L8P and PubChem 465951 establish the S identity. Existing InChI agrees exactly; align the previously unstereospecific SMILES.
Chemical properties
- Cas rn
- 168828-58-8
- Data source
- reports/sssom_completion_20260921/mapping_review/identity-review-20260924/README.md; original source claim preserved in source-records.json
- Retrieval date
- 2026-09-24T00:00:00Z
- Molecular formula
- C16H20FN3O3S
- Smiles
- CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCSCC3)F
- Inchi
- InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
- Pubchem cid
- 465951
Evidence (3)
DATABASE_MATCH
via CultureBotHT
Historical source assertion; grounding superseded by #762/#753 review: Imported from CultureBotHT. CAS-RN 168828-58-8 present, but no CHEBI entry exists (checked OAK CHEBI sqlite + PubChem CID synonyms). Curator can promote to a CHEBI primary if/when CHEBI adds the term.
DATABASE_MATCH
via NCIT via OLS (label-exact)
Historical source assertion; grounding superseded by #762/#753 review: Parent class identified via label-exact; matched_via='Sutezolid'
CURATOR_JUDGMENT
via reports/sssom_completion_20260921/mapping_review/identity-review-20260924/README.md
Original CAS, NCIT, FDA 3A71182L8P and PubChem 465951 establish the S identity. Existing InChI agrees exactly; align the previously unstereospecific SMILES.
Occurrence statistics
- Total occurrences
- 0
- Distinct media
- 0
Curation history
| Timestamp | Curator | Action | New status | Changes |
|---|---|---|---|---|
| 2026-04-29T06:51:33.117170+00:00 | audit_add_remaining_culturebotht | CREATED_FROM_CAS_FALLBACK | MAPPED | Created with cas:168828-58-8 as primary identifier; no CHEBI entry exists for this compound. |
| 2026-05-01T07:35:36.526824+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical)) | |
| 2026-05-02T02:55:37.963209+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_PUBCHEM_CHEMISTRY | molecular_formula=C16H20FN3O3S; smiles=CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCSCC3)F; inchi=InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22 | |
| 2026-05-02T03:12:18.727897+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-05-02T05:02:54.728131+00:00 | backfill_parent_terms | BACKFILL_PARENT_NCIT | set ontology_mapping parent=NCIT:C152482 (label-exact) | |
| 2026-09-24T07:10:47.904526+00:00 | kgmicrobe_identity_review_20260924 LLM | CORRECTED | MAPPED | Original CAS, NCIT, FDA 3A71182L8P and PubChem 465951 establish the S identity. Existing InChI agrees exactly; align the previously unstereospecific SMILES. |