Serpin b9 deriv.

Structural Information

Molecular Formula

C₁₂₈H₁₈₈N₃₆O₂₉S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H]8CCCN8

InChI

InChI=1S/C128H188N36O29S/c1-10-71(7)102(162-119(186)90(58-78-40-25-16-26-41-78)154-113(180)87(55-75-34-19-13-20-35-75)152-110(177)84(52-69(3)4)149-112(179)86(54-74-32-17-12-18-33-74)150-106(173)80-42-27-47-138-80)122(189)147-83(45-30-50-141-128(135)136)109(176)155-91(59-79-62-137-68-143-79)116(183)156-93(61-100(130)169)117(184)146-82(44-29-49-140-127(133)134)107(174)144-73(9)104(171)148-92(60-99(129)168)118(185)159-95(65-166)121(188)163-103(72(8)11-2)123(190)157-85(53-70(5)6)111(178)153-89(57-77-38-23-15-24-39-77)115(182)161-97(67-194)105(172)142-63-101(170)145-81(43-28-48-139-126(131)132)108(175)151-88(56-76-36-21-14-22-37-76)114(181)158-94(64-165)120(187)160-96(66-167)124(191)164-51-31-46-98(164)125(192)193/h12-26,32-41,62,68-73,80-98,102-103,138,165-167,194H,10-11,27-31,42-61,63-67H2,1-9H3,(H2,129,168)(H2,130,169)(H,137,143)(H,142,172)(H,144,174)(H,145,170)(H,146,184)(H,147,189)(H,148,171)(H,149,179)(H,150,173)(H,151,175)(H,152,177)(H,153,178)(H,154,180)(H,155,176)(H,156,183)(H,157,190)(H,158,181)(H,159,185)(H,160,187)(H,161,182)(H,162,186)(H,163,188)(H,192,193)(H4,131,132,139)(H4,133,134,140)(H4,135,136,141)/t71-,72-,73-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,102-,103-/m0/s1

InChIKey

SCJXQGBGKZEXDF-BWHYTRCOSA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

Related CIDs

• CID 16186181