Compound ID | 1678

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XR586

Class: Antimicrobial peptide (peptaibiotic)

Spectrum of activity: Gram-positive
Details of activity: S.aureus and MRSA
Institute where first reported: Chinese Academy of Sciences, CH
Year first mentioned: 2018
Highest developmental phase: Preclinical
Chemical structure(s):
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Molecular weight: 1880.19
Iso. SMILES: CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(CC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NCC(=O)O)O)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C
InChI Key: OZZXZSLMIVNRAL-UHFFFAOYSA-N
Can. SMILES: CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(CC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NCC(=O)O)O)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(CC5=CNC6=C5C=CC=C6)NC(=O)C
InChI: InChI=1S/C91H138N20O23/c1-19-49(6)68(102-81(130)87(11,12)103-72(121)58(36-38-66(93)116)99-82(131)90(17,20-2)107-74(123)61(96-51(8)113)43-53-45-94-56-32-26-25-31-55(53)56)78(127)101-69(50(7)112)79(128)106-86(9,10)80(129)100-59(41-48(4)5)73(122)105-88(13,14)83(132)109-39-27-33-62(109)75(124)97-57(35-37-65(92)115)71(120)104-89(15,16)84(133)111-47-54(114)44-64(111)77(126)108-91(18,21-3)85(134)110-40-28-34-63(110)76(125)98-60(70(119)95-46-67(117)118)42-52-29-23-22-24-30-52/h22-26,29-32,45,48-50,54,57-64,68-69,94,112,114H,19-21,27-28,33-44,46-47H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,119)(H,96,113)(H,97,124)(H,98,125)(H,99,131)(H,100,129)(H,101,127)(H,102,130)(H,103,121)(H,104,120)(H,105,122)(H,106,128)(H,107,123)(H,108,126)(H,117,118)
External links:
PubChem link: https://pubchem.ncbi.nlm.nih.gov/compound/139585674
Citation: https://www.nature.com/articles/s41429-018-0086-3

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