Dota-eb-tate

Structural Information

Molecular Formula

C₁₀₅H₁₃₃N₂₁O₃₀S₅

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)NC(=O)[C@H](CCCCNC(=O)CCN5C(=O)CC(C5=O)SCCC(=O)N[C@H](CC6=CC=CC=C6)C(=O)N[C@H]7CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC7=O)CC8=CC=CC=C8)CC9=CNC1=CC=CC=C19)CCCCN)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C105H133N21O30S5/c1-59-45-65(66-26-29-71(60(2)46-66)120-121-73-30-27-69-82(160(151,152)153)51-83(161(154,155)156)92(107)91(69)95(73)139)25-28-70(59)112-96(140)74(110-86(131)53-122-36-38-123(54-88(133)134)40-42-125(56-90(137)138)43-41-124(39-37-122)55-89(135)136)24-14-16-34-108-84(129)31-35-126-87(132)50-81(104(126)148)157-44-32-85(130)111-76(47-63-17-7-5-8-18-63)98(142)116-79-57-158-159-58-80(102(146)119-94(62(4)128)105(149)150)117-103(147)93(61(3)127)118-97(141)75(23-13-15-33-106)113-100(144)78(49-67-52-109-72-22-12-11-21-68(67)72)115-99(143)77(114-101(79)145)48-64-19-9-6-10-20-64/h5-12,17-22,25-30,45-46,51-52,61-62,74-81,93-94,109,127-128,139H,13-16,23-24,31-44,47-50,53-58,106-107H2,1-4H3,(H,108,129)(H,110,131)(H,111,130)(H,112,140)(H,113,144)(H,114,145)(H,115,143)(H,116,142)(H,117,147)(H,118,141)(H,119,146)(H,133,134)(H,135,136)(H,137,138)(H,149,150)(H,151,152,153)(H,154,155,156)/t61-,62-,74+,75+,76-,77+,78-,79+,80+,81?,93+,94+/m1/s1

InChIKey

ODSBLSVYNDTYQA-QCOLPVENSA-N

Compound name

(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[1-[3-[[(5S)-6-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

Related CIDs

• CID 175678582