Compound ID | 2474

Update compound information

Chimeric macrocyclic peptide 3a

Class: Antimicrobial peptide

Spectrum of activity: Gram-negative
Details of activity: Active against Escherichia coli, Acinetobacter baumannii, Klebsiella pneumoniae, and Pseudomonas aeruginosa; targets beta-barrel assembly machinery (BamA)
Description: Synthetic compound; analogues reported
Year first mentioned: 2021
Development status: Experimental
Chemical structure(s):
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Molecular weight: 2531.91
Iso. SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)(C)C)CCO)CC3=CNC4=CC=CC=C43)CCO)CCN)CCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]5CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC5=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O)CCN)CC6=CC=C(C=C6)O)[C@@H](C)O)C(C)C)C)CO
InChI Key: HZVZVCKDPPRABY-LAESVGNHSA-N
Can. SMILES: CC(C)C[C@H]1C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N1)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CC[C@H]2C(=O)N[C@H](CCN)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](CCO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CCN)C(=O)N2)C(C)(C)C
InChI: InChI=1S/C114H187N33O32/c1-54(2)48-78-102(168)131-71(30-40-118)93(159)130-74(33-43-121)100(166)143-86(59(9)151)108(174)122-44-34-75(97(163)129-72(31-41-119)96(162)137-79(49-55(3)4)103(169)138-78)133-95(161)73(32-42-120)136-110(176)87(60(10)152)144-99(165)68(27-37-115)126-84(155)26-25-67-91(157)128-69(28-38-116)94(160)134-76(35-46-148)98(164)139-81(51-63-52-123-66-19-16-15-18-65(63)66)105(171)135-77(36-47-149)101(167)146-89(114(12,13)14)112(178)124-57(7)90(156)141-82(53-150)106(172)125-58(8)113(179)147-45-17-20-83(147)107(173)142-85(56(5)6)109(175)145-88(61(11)153)111(177)140-80(50-62-21-23-64(154)24-22-62)104(170)132-70(29-39-117)92(158)127-67/h15-16,18-19,21-24,52,54-61,67-83,85-89,123,148-154H,17,20,25-51,53,115-121H2,1-14H3,(H,122,174)(H,124,178)(H,125,172)(H,126,155)(H,127,158)(H,128,157)(H,129,163)(H,130,159)(H,131,168)(H,132,170)(H,133,161)(H,134,160)(H,135,171)(H,136,176)(H,137,162)(H,138,169)(H,139,164)(H,140,177)(H,141,156)(H,142,173)(H,143,166)(H,144,165)(H,145,175)(H,146,167)/t57-,58+,59+,60+,61+,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,83-,85-,86-,87-,88-,89+/m0/s1
External links:
PubChem link: https://pubchem.ncbi.nlm.nih.gov/compound/166636059
Citation: https://pubs.acs.org/doi/10.1021/acs.jmedchem.1c00176

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