IUPAC Name
3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-91-benzyl-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid
Sequence
GIPCGESCVFIPCLTTVAGCSCKNKVCYRN
InChI
InChI=1S/C133H209N37O39S6/c1-16-66(11)102-131(208)169-44-26-33-91(169)124(201)159-85-56-210-211-57-86-119(196)156-84(55-172)118(195)157-87-58-212-215-61-90(158-117(194)83(54-171)155-111(188)77(39-40-98(181)182)145-95(178)52-143-108(85)185)123(200)164-100(64(7)8)127(204)154-80(47-71-28-19-18-20-29-71)116(193)166-103(67(12)17-2)132(209)170-45-27-34-92(170)125(202)160-88(121(198)150-78(46-62(3)4)115(192)167-104(69(14)173)130(207)168-105(70(15)174)129(206)165-99(63(5)6)126(203)144-68(13)106(183)141-51-96(179)146-86)59-213-214-60-89(161-128(205)101(65(9)10)163-112(189)75(31-22-24-42-135)147-114(191)82(50-94(137)177)153-109(186)74(149-120(87)197)30-21-23-41-134)122(199)151-79(48-72-35-37-73(175)38-36-72)113(190)148-76(32-25-43-140-133(138)139)110(187)152-81(49-93(136)176)107(184)142-53-97(180)162-102/h18-20,28-29,35-38,62-70,74-92,99-105,171-175H,16-17,21-27,30-34,39-61,134-135H2,1-15H3,(H2,136,176)(H2,137,177)(H,141,183)(H,142,184)(H,143,185)(H,144,203)(H,145,178)(H,146,179)(H,147,191)(H,148,190)(H,149,197)(H,150,198)(H,151,199)(H,152,187)(H,153,186)(H,154,204)(H,155,188)(H,156,196)(H,157,195)(H,158,194)(H,159,201)(H,160,202)(H,161,205)(H,162,180)(H,163,189)(H,164,200)(H,165,206)(H,166,193)(H,167,192)(H,168,207)(H,181,182)(H4,138,139,140)/t66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-/m0/s1
InChI Key
KERWJIKEFRTRJG-HQBYQADJSA-N
Canonical SMILES
CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)C)C(C)C)C(C)O)C(C)O)CC(C)C)C(C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CO
