Ho-phe-asn-leu-thr-ser-nh-c(=o)-(ch2)6-ethyne-(ch2)6-c(=o)-n-pro-gln-ile-thr-leu-trp-oh

Structural Information

Molecular Formula

C₇₉H₁₁₈N₁₄O₂₀

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)CCCCCCC#CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C79H118N14O20/c1-9-47(6)66(75(107)92-68(49(8)96)77(109)87-56(39-46(4)5)71(103)89-59(79(112)113)41-51-43-82-53-31-26-25-30-52(51)53)90-69(101)54(35-36-62(80)97)84-74(106)61-32-27-37-93(61)65(100)34-24-19-17-15-13-11-10-12-14-16-18-23-33-64(99)83-60(44-94)73(105)91-67(48(7)95)76(108)86-55(38-45(2)3)70(102)85-57(42-63(81)98)72(104)88-58(78(110)111)40-50-28-21-20-22-29-50/h20-22,25-26,28-31,43,45-49,54-61,66-68,82,94-96H,9,12-19,23-24,27,32-42,44H2,1-8H3,(H2,80,97)(H2,81,98)(H,83,99)(H,84,106)(H,85,102)(H,86,108)(H,87,109)(H,88,104)(H,89,103)(H,90,101)(H,91,105)(H,92,107)(H,110,111)(H,112,113)/t47-,48+,49+,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-,68-/m0/s1

InChIKey

DNBCQLSYQPHHNH-OZJHGYGZSA-N

Compound name

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[16-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadec-8-ynoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Related CIDs

• CID 471172