Molecule ID: 86289906

IUPAC Name: (3S)-3-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

Description: The molecule is a thirteen-membered polypeptide comprising the sequence Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr. Corresponds to the P01149[90-102] fragment of mating factor alpha-1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.

SMILES: CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N=C(O)[C@H](CCC(=N)O)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O

SELFIES: [C][S][C][C][C@H1][Branch2][N][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C80H107N19O19S/c1-42(2)30-57(93-74(111)58(34-46-38-86-53-15-9-7-13-50(46)53)94-75(112)59(35-47-39-84-41-88-47)92-69(106)51(81)33-45-37-85-52-14-8-6-12-49(45)52)73(110)90-55(23-25-66(83)102)71(108)95-60(31-43(3)4)78(115)98-27-10-16-63(98)76(113)87-40-67(103)89-54(22-24-65(82)101)70(107)96-61(36-68(104)105)79(116)99-28-11-17-64(99)77(114)91-56(26-29-119-5)72(109)97-62(80(117)118)32-44-18-20-48(100)21-19-44/h6-9,12-15,18-21,37-39,41-43,51,54-64,85-86,100H,10-11,16-17,22-36,40,81H2,1-5H3,(H2,82,101)(H2,83,102)(H,84,88)(H,87,113)(H,89,103)(H,90,110)(H,91,114)(H,92,106)(H,93,111)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,104,105)(H,117,118)/t51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

Molecular Properties:
- Polar Surface Area: 624.0 Ų
- LogP: -1.3