Nh2-thr-leu-trp-cys-gly-his-gly-asn-lys-ser-ser-gly-pro-asn-glu-leu-gly-arg-phe-lys-his-thr-asp-ala-ser-cys-arg-thr-his-asp-oh

Structural Information

Molecular Formula

C₁₃₈H₂₁₁N₄₇O₄₅S₂

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC3=CN=CN3)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O

InChI

InChI=1S/C138H211N47O45S2/c1-64(2)37-82(169-119(212)81(30-31-105(198)199)168-127(220)90(45-100(142)193)173-132(225)98-29-20-36-185(98)104(197)55-157-114(207)93(56-186)179-129(222)95(58-188)180-118(211)79(26-15-17-33-140)166-126(219)89(44-99(141)192)164-103(196)53-155-113(206)86(41-72-49-148-61-158-72)163-102(195)54-156-115(208)96(59-231)181-124(217)85(40-71-48-153-76-24-13-12-23-75(71)76)171-122(215)83(38-65(3)4)174-133(226)108(143)67(6)189)112(205)154-52-101(194)162-77(27-18-34-151-137(144)145)116(209)170-84(39-70-21-10-9-11-22-70)123(216)165-78(25-14-16-32-139)117(210)172-88(43-74-51-150-63-160-74)128(221)184-110(69(8)191)135(228)176-91(46-106(200)201)121(214)161-66(5)111(204)178-94(57-187)130(223)182-97(60-232)131(224)167-80(28-19-35-152-138(146)147)120(213)183-109(68(7)190)134(227)175-87(42-73-50-149-62-159-73)125(218)177-92(136(229)230)47-107(202)203/h9-13,21-24,48-51,61-69,77-98,108-110,153,186-191,231-232H,14-20,25-47,52-60,139-140,143H2,1-8H3,(H2,141,192)(H2,142,193)(H,148,158)(H,149,159)(H,150,160)(H,154,205)(H,155,206)(H,156,208)(H,157,207)(H,161,214)(H,162,194)(H,163,195)(H,164,196)(H,165,216)(H,166,219)(H,167,224)(H,168,220)(H,169,212)(H,170,209)(H,171,215)(H,172,210)(H,173,225)(H,174,226)(H,175,227)(H,176,228)(H,177,218)(H,178,204)(H,179,222)(H,180,211)(H,181,217)(H,182,223)(H,183,213)(H,184,221)(H,198,199)(H,200,201)(H,202,203)(H,229,230)(H4,144,145,151)(H4,146,147,152)/t66-,67+,68+,69+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,108-,109-,110-/m0/s1

InChIKey

JIRJDIQKPILCDI-VOWGBJJFSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

Related CIDs

• CID 16130700