Molecule ID: 70698380

IUPAC Name: 3-[(4S,7S,8S,11R,14S,17E,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid

Description: The molecule is a type-B lantibiotic containing 3-methyllanthionine and S-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is a type B lantibiotic and a macrocycle. It is a tautomer of a mersacidin zwitterion.

SMILES: C=C1N=C(O)C2N=C(O)[C@H](CC(C)C)N=C(O)[C@H](N=C(O)[C@@H]3CS[C@@H](C)[C@@H](N=C(O)[C@H](Cc4ccccc4)N=C(O)[C@@H]4N=C(O)[C@@H](N)CS[C@H]4C)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(C)C)C(O)=N3)[C@H](C)SC[C@H](N=C(O)[C@H](CCC(=O)O)N=C1O)C(O)=N[C@@H]([C@H](C)CC)C(O)=N/C=C/S[C@H]2C

SELFIES: [C][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch2][=Branch2][=N][N][=C][Branch1][C][O][C@@H1][C][S][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][S][C@H1][Ring1][=Branch2][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][Ring2][=Branch1][#Branch1][C@H1][Branch1][C][C][S][C][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Ring2][Branch2][O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][C][Branch1][C][O][=N][/C][=C][/S][C@H1][Ring2][=Branch2][#Branch1][C]

InChI: 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

Molecular Properties:
- Polar Surface Area: 709.0 Ų
- LogP: -2.0