Compound ID | 2292

Update compound information

Cilagicin

Class: Lipopeptide

Spectrum of activity: Gram-positive
Details of activity: Active against Staphylococcus aureus and Enterococcus faecium, vancomycin-resistant Enterococcus, and Clostridioides difficile; bounds to both C55-P and C55-PP
Description: Natural product from Paenibacillus mucilaginosus strains; predicted structure was chemically synthesized based on biosynthetic gene cluster(syn-BNP)
Year first mentioned: 2022
Development status: Experimental
Chemical structure(s):
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Molecular weight: 1466.64
Iso. SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)O)CC(=O)N)CC(=O)O)CC2=CC=C(C=C2)O)C(C)C)CCN)CC3=CC=CC=C3)C
InChI Key: VWUVBLKQQIUNSB-ONAOSSAGSA-N
Can. SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC1=O
InChI: InChI=1S/C68H103N15O21/c1-5-6-7-8-9-10-11-12-13-14-18-21-52(87)76-50(37-84)65(100)83-58-39(4)104-68(103)49(31-40-19-16-15-17-20-40)81-62(97)44(27-29-70)77-66(101)57(38(2)3)82-64(99)45(30-41-22-24-42(85)25-23-41)74-53(88)35-72-60(95)48(34-56(92)93)80-63(98)46(32-51(71)86)75-54(89)36-73-59(94)47(33-55(90)91)79-61(96)43(26-28-69)78-67(58)102/h15-17,19-20,22-25,38-39,43-50,57-58,84-85H,5-14,18,21,26-37,69-70H2,1-4H3,(H2,71,86)(H,72,95)(H,73,94)(H,74,88)(H,75,89)(H,76,87)(H,77,101)(H,78,102)(H,79,96)(H,80,98)(H,81,97)(H,82,99)(H,83,100)(H,90,91)(H,92,93)/t39-,43-,44+,45+,46-,47+,48-,49+,50-,57+,58+/m1/s1
External links:
Structure link: https://pubchem.ncbi.nlm.nih.gov/compound/171038003
Citation: https://www.science.org/doi/10.1126/science.abn4213

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