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Synonyms: M87 1551 | M87-1551
Comment: Mersacidin is a type-B lantibacterial that is produced by Bacillus sp. HIL Y-85,54728. It is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA) [ 1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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41
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Hydrogen bond donors
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20
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Rotatable bonds
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21
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Topological polar surface area
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708.63
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Molecular weight
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1824.78
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XLogP
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5.61
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No. Lipinski's rules broken
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4
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SMILES / InChI / InChIKey
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Canonical SMILES
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CC[C@H]([C@@H]1NC(=O)[C@@H]2CS[C@@H](C)[C@@H](NC(=O)[C@@H]3CS[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4NC(=O)[C@H](CS[C@H]4C)N)Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)C(=O)N[C@H](C(=O)NC([C@@H](S/C=C/NC1=O)C)C(=O)NC(=C)C(=O)N[C@H](C(=O)N2)CCC(=O)O)CC(C)C)C
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Isomeric SMILES
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CC[C@H]([C@@H]1NC(=O)[C@@H]2CS[C@@H](C)[C@@H](NC(=O)[C@@H]3CS[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4NC(=O)[C@H](CS[C@H]4C)N)Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)C(=O)N[C@H](C(=O)NC([C@@H](S/C=C/NC1=O)C)C(=O)NC(=C)C(=O)N[C@H](C(=O)N2)CCC(=O)O)CC(C)C)C
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InChI
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InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24+/t40-,42+,43+,44+,45+,47+,48+,49+,50+,51+,52+,53+,54+,60+,61+,62?,63-,64-,65-/m1/s1
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InChI Key
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JSWKNDSDVHJUKY-CYGWNLPQSA-N
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