Fix CP02712: replace corrupted methane SMILES with correct ANP structure#2
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CP02712 (Atrial Natriuretic Peptide) had its SMILES field corrupted with 28 disconnected methane fragments (C.C.C...C) instead of the actual 28-residue disulfide-cyclic peptide structure. Corrected fields (all recomputed from the correct structure): - SMILES: PubChem CID 16129708 isomeric SMILES - NS_InChI / InChIKey - Formula: C127H203N45O39S3 (was CH4 x28) - Exact_Mass, TPSA, LogP, Heavy_Atom_Count, HBD/HBA, rings, etc. - RDKit / Daylight-like / Morgan / MACCS fingerprints Fixes dfwlab#1
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Fixes #1
What was wrong
CP02712(Atrial Natriuretic Peptide, 28-residue human form) had its SMILES field populated with 28 disconnected methane molecules:This appears to have been caused by a pipeline bug where one
Cfragment was emitted per residue when the SMILES lookup failed, rather than producing the actual structure. All downstream computed properties (InChI, InChIKey, formula, MW, fingerprints, etc.) were therefore computed from methane instead of ANP.What this PR changes
All fields in
Peptide_structrure_info.xlsxfor CP02712 have been recomputed from the correct structure:C.C.C.C...(×28)The 3D structure evidence (
PDB|1ANP), complex structure references, and other non-SMILES fields were left unchanged as they appear correct.Source
Notes
The
Peptide_basic_info.xlsxandPeptide_sequence_info.xlsxentries for CP02712 appear to be correct (the sequenceSLRRSSCFGGRMDRIGAQSGLGCNSFRYis intact); only the structure info file was affected.