Molecule ID: 134716592

IUPAC Name: (2S)-2-[3-[2-[2-[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[3-[3-[2-[2-[2-[3-[2-[3-[(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylpropanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-azidohexanoic acid

Description: The molecule is a glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has a role as an epitope. It is a glycopeptide and an azide.

SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)CCSCCC(=O)OCCOCCOCCOCCC(O)=NCCSCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](C)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=NCCOCCOCCOCCC(O)=N[C@@H](CCCCN=[N+]=[N-])C(=O)O

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][=N][=C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@@H1][Branch2][O][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C][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][C][S][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][C][Branch1][C][O][=N][C][C][S][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][Branch1][C][C][C][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][C][=Branch1][C][=O][O][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][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][O][C][C][O][C][C][O][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][C][N][=N+1][=N-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C130H203N23O54S2/c1-71(2)60-84(121(187)148-87(61-74-16-7-6-8-17-74)122(188)151-89(65-101(168)169)124(190)147-86(63-76-23-27-78(158)28-24-76)120(186)139-73(5)114(180)143-82(29-31-94(133)159)119(185)144-81(30-32-99(164)165)115(181)136-40-45-197-48-51-198-50-47-196-44-34-96(161)141-83(127(193)194)20-11-14-39-138-153-134)146-123(189)88(64-100(166)167)149-118(184)80(19-10-13-38-132)145-126(192)104(72(3)4)152-125(191)90(66-102(170)171)150-117(183)79(18-9-12-37-131)140-98(163)67-137-116(182)85(62-75-21-25-77(157)26-22-75)142-97(162)35-57-209-58-36-103(172)201-55-54-200-53-52-199-49-46-195-43-33-95(160)135-41-59-208-56-15-42-202-129-112(109(177)106(174)92(69-155)204-129)207-130-113(110(178)107(175)93(70-156)205-130)206-128-111(179)108(176)105(173)91(68-154)203-128/h6-8,16-17,21-28,71-73,79-93,104-113,128-130,154-158,173-179H,9-15,18-20,29-70,131-132H2,1-5H3,(H2,133,159)(H,135,160)(H,136,181)(H,137,182)(H,139,186)(H,140,163)(H,141,161)(H,142,162)(H,143,180)(H,144,185)(H,145,192)(H,146,189)(H,147,190)(H,148,187)(H,149,184)(H,150,183)(H,151,188)(H,152,191)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,193,194)/t73-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,104-,105+,106+,107+,108-,109-,110-,111-,112-,113-,128-,129+,130-/m0/s1

Molecular Properties:
- Polar Surface Area: 1220.0 Ų
- LogP: -12.2