Molecule ID: 70698381

IUPAC Name: (3S,4S,7R,13S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-[[2-[[(1S,4S,7S,10S,14R,17Z,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[(3R,6S,9S,12S,15S)-12-(4-aminobutyl)-15-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-9-benzyl-6-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide

Description: The molecule is a type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis Tue 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a type A lantibiotic and a macrocycle.

SMILES: C/C=C(\N=C(O)[C@H](CCCCN)N=C(O)[C@H](C)N=C(O)[C@@H]1CS[C@@H](C)[C@@H](N=C(O)[C@@H]2CSC[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](N)[C@@H](C)CC)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](Cc3ccccc3)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N2)C(=O)N2CCC[C@H]2C(O)=NCC(O)=N1)C(O)=NCC(O)=N[C@@H]1CSC[C@@H]2N=C(O)[C@H](Cc3ccc(O)cc3)N=C(O)[C@@H](CS/C=C\N=C2O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](Cc2ccccc2)N=C1O

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

InChI: InChI=1S/C98H141N25O23S4/c1-9-51(4)77(102)96(144)107-54(7)81(129)117-70-48-149-49-71(120-97(145)78(52(5)10-2)121-89(137)65(40-57-25-16-13-17-26-57)113-85(133)62(112-92(70)140)28-19-21-35-100)94(142)122-79-55(8)150-50-72(109-76(127)44-105-95(143)73-29-22-37-123(73)98(79)146)90(138)106-53(6)80(128)111-61(27-18-20-34-99)84(132)110-60(11-3)82(130)104-43-75(126)108-68-47-148-46-67-83(131)103-36-38-147-45-69(93(141)115-64(87(135)118-67)41-58-30-32-59(124)33-31-58)119-88(136)66(42-74(101)125)116-86(134)63(114-91(68)139)39-56-23-14-12-15-24-56/h11-17,23-26,30-33,36,38,51-55,61-73,77-79,124H,9-10,18-22,27-29,34-35,37,39-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,143)(H,106,138)(H,107,144)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,140)(H,113,133)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,145)(H,121,137)(H,122,142)/b38-36-,60-11-/t51-,52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72-,73-,77-,78-,79+/m0/s1

Molecular Properties:
- Polar Surface Area: 845.0 Ų
- LogP: -1.4