Pleurocidin

Structural Information

Molecular Formula

C₁₂₉H₁₉₂N₃₆O₂₉

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)CN)O

InChI

InChI=1S/C129H192N36O29/c1-69(2)48-92(122(186)165-108(77(13)167)128(192)161-97(54-82-59-135-66-142-82)121(185)158-95(52-80-40-42-85(168)43-41-80)120(184)162-100(129(193)194)49-70(3)4)155-111(175)75(11)145-109(173)73(9)147-114(178)88(36-22-26-44-130)149-103(170)63-140-127(191)107(72(7)8)164-124(188)99(56-84-61-137-68-144-84)160-116(180)89(37-23-27-45-131)150-104(171)64-141-126(190)106(71(5)6)163-123(187)98(55-83-60-136-67-143-83)156-112(176)76(12)146-110(174)74(10)148-115(179)90(38-24-28-46-132)153-117(181)91(39-25-29-47-133)154-118(182)93(50-78-30-16-14-17-31-78)157-119(183)94(51-79-32-18-15-19-33-79)159-125(189)101(65-166)152-105(172)62-139-113(177)96(151-102(169)57-134)53-81-58-138-87-35-21-20-34-86(81)87/h14-21,30-35,40-43,58-61,66-77,88-101,106-108,138,166-168H,22-29,36-39,44-57,62-65,130-134H2,1-13H3,(H,135,142)(H,136,143)(H,137,144)(H,139,177)(H,140,191)(H,141,190)(H,145,173)(H,146,174)(H,147,178)(H,148,179)(H,149,170)(H,150,171)(H,151,169)(H,152,172)(H,153,181)(H,154,182)(H,155,175)(H,156,176)(H,157,183)(H,158,185)(H,159,189)(H,160,180)(H,161,192)(H,162,184)(H,163,187)(H,164,188)(H,165,186)(H,193,194)/t73-,74-,75-,76-,77+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,106-,107-,108-/m0/s1

InChIKey

MZJIKFCSPTZIFT-UVKRQXBBSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

Related CIDs

• CID 16130552
• CID 16130553