Sarafotoxin 6c, [lys4]-

Structural Information

Molecular Formula

C₁₀₅H₁₅₃N₂₇O₃₆S₅

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CCCCN)CC(=O)O)CCSC)[C@@H](C)O)CC(=O)O)CCC(=O)O)CCC(=O)O)[C@@H](C)O)N

InChI

InChI=1S/C105H153N27O36S5/c1-10-49(6)82(102(164)125-70(105(167)168)34-53-40-111-57-21-15-14-20-55(53)57)130-101(163)81(48(4)5)129-97(159)69(39-80(145)146)123-88(150)59(23-26-74(108)135)115-93(155)65(35-54-41-110-46-112-54)120-100(162)72-43-171-170-42-56(107)85(147)131-83(50(7)133)104(166)128-73-45-173-172-44-71(99(161)118-63(32-47(2)3)91(153)121-66(36-75(109)136)94(156)119-64(92(154)127-72)33-52-18-12-11-13-19-52)126-89(151)61(25-28-77(139)140)114-87(149)60(24-27-76(137)138)116-96(158)68(38-79(143)144)124-103(165)84(51(8)134)132-90(152)62(29-31-169-9)117-95(157)67(37-78(141)142)122-86(148)58(113-98(73)160)22-16-17-30-106/h11-15,18-21,40-41,46-51,56,58-73,81-84,111,133-134H,10,16-17,22-39,42-45,106-107H2,1-9H3,(H2,108,135)(H2,109,136)(H,110,112)(H,113,160)(H,114,149)(H,115,155)(H,116,158)(H,117,157)(H,118,161)(H,119,156)(H,120,162)(H,121,153)(H,122,148)(H,123,150)(H,124,165)(H,125,164)(H,126,151)(H,127,154)(H,128,166)(H,129,159)(H,130,163)(H,131,147)(H,132,152)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,167,168)/t49-,50+,51+,56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-,82-,83-,84-/m0/s1

InChIKey

VNBOQGHLRDYRCV-LFHFUXDMSA-N

Compound name

(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-22-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-13,28-bis[(1R)-1-hydroxyethyl]-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 71311615