Pgla-b2

Structural Information

Molecular Formula

C₉₄H₁₇₂N₂₆O₂₆S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)CN

InChI

InChI=1S/C94H172N26O26S/c1-20-49(8)71(89(140)106-56(15)78(129)110-63(34-26-30-39-98)86(137)120-75(59(18)123)92(143)107-57(16)81(132)117-73(51(10)22-3)91(142)112-62(33-25-29-38-97)84(135)113-65(41-47(4)5)87(138)104-54(13)79(130)114-66(94(145)146)42-48(6)7)118-85(136)60(31-23-27-36-95)109-69(125)44-100-77(128)53(12)105-90(141)72(50(9)21-2)119-93(144)74(58(17)122)116-70(126)45-101-76(127)52(11)102-82(133)61(32-24-28-37-96)111-88(139)67(46-121)115-80(131)55(14)103-83(134)64(35-40-147-19)108-68(124)43-99/h47-67,71-75,121-123H,20-46,95-99H2,1-19H3,(H,100,128)(H,101,127)(H,102,133)(H,103,134)(H,104,138)(H,105,141)(H,106,140)(H,107,143)(H,108,124)(H,109,125)(H,110,129)(H,111,139)(H,112,142)(H,113,135)(H,114,130)(H,115,131)(H,116,126)(H,117,132)(H,118,136)(H,119,144)(H,120,137)(H,145,146)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,71-,72-,73-,74-,75-/m0/s1

InChIKey

NVPRWVGXMATNGG-YSZXVPASSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

Related CIDs

• CID 71588605