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Chemical structure of Esculentin 1A

GC76555

Esculentin 1A

Also known as (4R,7S,13S,16S,19S,22R)-22-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-13,19-bis(4-aminobutyl)-16-[(2S)-butan-2-yl]-7-(2-carboxyethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid

Esculentin 1A is a frog skin-derived antimicrobial peptide (AMP) with potent in vitro anti-Pseudomonas activity

ChemicalCAS1350828-38-4MW4800.75FormulaC212H369N59O60S3
CAS number
1350828-38-4
Molecular weight
4800.75
Formula
C212H369N59O60S3
Solubility
DMSO： 50 mg/mL (10·42 mM; Need ultrasonic)
InChIKey
XDERAKMVBDANIC-SEUNAJACSA-N
Catalogue number
GC76555
Brand
GLPBIO
Computed properties PubChem CID 172898614 · XLogP -18.9 · TPSA 2010 Ų · H-bond donors 67
XLogP
-18.9
TPSA
2010 Ų
H-bond donors
67
H-bond acceptors
73
Rotatable bonds
162
Heavy atoms
334

SMILES CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN)C(=O)O)CCC(=O)O)CCCCN

Computed descriptors from PubChem (CID 172898614), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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