Serpin a1 deriv.

Structural Information

Molecular Formula

C₁₃₉H₂₂₁N₃₃O₃₆S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6

InChI

InChI=1S/C139H221N33O36S2/c1-17-78(12)112(168-122(190)91(55-63-210-16)152-123(191)93(64-73(2)3)157-126(194)96(67-82-38-23-19-24-39-82)162-131(199)109(75(6)7)166-127(195)97(68-83-40-25-20-26-41-83)158-116(184)84-45-33-59-147-84)134(202)154-89(50-53-108(181)182)118(186)150-87(48-51-103(143)176)120(188)160-98(69-105(145)178)128(196)169-113(79(13)174)135(203)153-86(43-28-31-57-141)117(185)164-100(72-173)138(206)172-61-34-46-101(172)129(197)161-94(65-74(4)5)124(192)159-95(66-81-36-21-18-22-37-81)125(193)151-90(54-62-209-15)115(183)148-71-107(180)149-85(42-27-30-56-140)121(189)165-111(77(10)11)133(201)167-110(76(8)9)132(200)163-99(70-106(146)179)137(205)171-60-35-47-102(171)130(198)170-114(80(14)175)136(204)155-88(49-52-104(144)177)119(187)156-92(139(207)208)44-29-32-58-142/h18-26,36-41,73-80,84-102,109-114,147,173-175H,17,27-35,42-72,140-142H2,1-16H3,(H2,143,176)(H2,144,177)(H2,145,178)(H2,146,179)(H,148,183)(H,149,180)(H,150,186)(H,151,193)(H,152,191)(H,153,203)(H,154,202)(H,155,204)(H,156,187)(H,157,194)(H,158,184)(H,159,192)(H,160,188)(H,161,197)(H,162,199)(H,163,200)(H,164,185)(H,165,189)(H,166,195)(H,167,201)(H,168,190)(H,169,196)(H,170,198)(H,181,182)(H,207,208)/t78-,79+,80+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112-,113-,114-/m0/s1

InChIKey

RKZGJBSOWADZAI-GYZXKETMSA-N

Compound name

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-4-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

Related CIDs

• CID 16186180