Dermaseptin s3

Structural Information

Molecular Formula

C₁₃₈H₂₄₀N₃₈O₃₅S

SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N

InChI

InChI=1S/C138H240N38O35S/c1-24-78(16)113(174-109(183)69-149-120(192)88(41-27-33-50-139)161-130(202)99(60-74(8)9)169-128(200)95(49-56-212-23)164-133(205)102(63-104(146)178)172-126(198)92(45-31-37-54-143)163-132(204)101(62-85-64-147-87-40-26-25-39-86(85)87)171-131(203)98(59-73(6)7)166-114(186)79(17)145)136(208)152-68-108(182)159-90(43-29-35-52-141)123(195)168-97(58-72(4)5)129(201)156-80(18)115(187)148-67-107(181)158-89(42-28-34-51-140)122(194)157-83(21)116(188)155-84(22)118(190)167-96(57-71(2)3)121(193)150-65-105(179)154-82(20)119(191)175-112(77(14)15)137(209)165-93(46-32-38-55-144)124(196)162-91(44-30-36-53-142)125(197)170-100(61-75(10)11)134(206)176-111(76(12)13)135(207)151-66-106(180)153-81(19)117(189)160-94(47-48-110(184)185)127(199)173-103(70-177)138(210)211/h25-26,39-40,64,71-84,88-103,111-113,147,177H,24,27-38,41-63,65-70,139-145H2,1-23H3,(H2,146,178)(H,148,187)(H,149,192)(H,150,193)(H,151,207)(H,152,208)(H,153,180)(H,154,179)(H,155,188)(H,156,201)(H,157,194)(H,158,181)(H,159,182)(H,160,189)(H,161,202)(H,162,196)(H,163,204)(H,164,205)(H,165,209)(H,166,186)(H,167,190)(H,168,195)(H,169,200)(H,170,197)(H,171,203)(H,172,198)(H,173,199)(H,174,183)(H,175,191)(H,176,206)(H,184,185)(H,210,211)/t78-,79-,80-,81-,82-,83-,84-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-,113-/m0/s1

InChIKey

JMDHYIZTABXVCB-XFFQOKCDSA-N

Compound name

(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130877