Ac-cys-phe-ala-tyr-ile-ala-arg-pro-leu-pro-arg-ala-his-ile-lys-glu-tyr-phe-tyr-nh2

Structural Information

Molecular Formula

C₁₁₆H₁₆₇N₂₉O₂₅S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](C)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CS)NC(=O)C

InChI

InChI=1S/C116H167N29O25S/c1-11-64(5)94(142-106(162)87(58-74-38-44-78(149)45-39-74)136-98(154)67(8)128-103(159)84(55-70-25-15-13-16-26-70)140-108(164)90(61-171)130-69(10)146)111(167)129-68(9)97(153)134-82(31-22-50-125-116(121)122)113(169)144-51-23-33-92(144)110(166)141-89(53-63(3)4)114(170)145-52-24-32-91(145)109(165)132-80(30-21-49-124-115(119)120)100(156)127-66(7)99(155)137-88(59-75-60-123-62-126-75)107(163)143-95(65(6)12-2)112(168)133-79(29-19-20-48-117)101(157)131-81(46-47-93(150)151)102(158)138-86(57-73-36-42-77(148)43-37-73)105(161)139-85(56-71-27-17-14-18-28-71)104(160)135-83(96(118)152)54-72-34-40-76(147)41-35-72/h13-18,25-28,34-45,60,62-68,79-92,94-95,147-149,171H,11-12,19-24,29-33,46-59,61,117H2,1-10H3,(H2,118,152)(H,123,126)(H,127,156)(H,128,159)(H,129,167)(H,130,146)(H,131,157)(H,132,165)(H,133,168)(H,134,153)(H,135,160)(H,136,154)(H,137,155)(H,138,158)(H,139,161)(H,140,164)(H,141,166)(H,142,162)(H,143,163)(H,150,151)(H4,119,120,124)(H4,121,122,125)/t64-,65-,66-,67-,68-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,94-,95-/m0/s1

InChIKey

RCLLRFQRUCYSKF-MHJFWYFUSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130710