Noxiustoxin

Structural Information

Molecular Formula

C₁₇₄H₂₈₆N₅₂O₅₄S₇

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC3=O)CCCCN)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCCN)C)C)CO)CO)CC6=CC=C(C=C6)O)CC(C)C)CCC(=O)O)CCCCN)CCCCN)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)CO)CCCCN)CCC(=O)N)CCCCN)CC(=O)N)CCSC)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C174H286N52O54S7/c1-14-86(7)136(223-171(277)137(87(8)15-2)222-168(274)134(187)90(11)231)170(276)211-112(70-129(186)239)156(262)221-135(85(5)6)169(275)203-101(37-21-28-59-180)149(255)219-122-83-287-283-79-118-161(267)201-104(53-63-281-13)152(258)209-110(68-127(184)237)143(249)191-72-131(241)194-96(32-16-23-54-175)144(250)215-117-78-282-285-81-120(218-151(257)102(49-51-125(182)235)199-146(252)100(36-20-27-58-179)202-166(272)123-39-31-62-226(123)174(280)116(77-230)214-172(278)138(91(12)232)224-165(122)271)164(270)213-115(76-229)159(265)204-105(38-22-29-60-181)173(279)225-61-30-40-124(225)167(273)220-121(82-286-284-80-119(217-148(254)99(198-160(117)266)35-19-26-57-178)163(269)208-109(66-93-43-47-95(234)48-44-93)154(260)210-111(69-128(185)238)155(261)205-106(139(188)245)67-126(183)236)162(268)197-98(34-18-25-56-177)145(251)200-103(50-52-133(243)244)150(256)206-107(64-84(3)4)153(259)207-108(65-92-41-45-94(233)46-42-92)142(248)190-73-132(242)195-113(74-227)158(264)212-114(75-228)157(263)193-88(9)140(246)189-71-130(240)192-89(10)141(247)196-97(147(253)216-118)33-17-24-55-176/h41-48,84-91,96-124,134-138,227-234H,14-40,49-83,175-181,187H2,1-13H3,(H2,182,235)(H2,183,236)(H2,184,237)(H2,185,238)(H2,186,239)(H2,188,245)(H,189,246)(H,190,248)(H,191,249)(H,192,240)(H,193,263)(H,194,241)(H,195,242)(H,196,247)(H,197,268)(H,198,266)(H,199,252)(H,200,251)(H,201,267)(H,202,272)(H,203,275)(H,204,265)(H,205,261)(H,206,256)(H,207,259)(H,208,269)(H,209,258)(H,210,260)(H,211,276)(H,212,264)(H,213,270)(H,214,278)(H,215,250)(H,216,253)(H,217,254)(H,218,257)(H,219,255)(H,220,273)(H,221,262)(H,222,274)(H,223,277)(H,224,271)(H,243,244)/t86-,87-,88-,89-,90+,91+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,134-,135-,136-,137-,138-/m0/s1

InChIKey

FQKNZJLPBMOCKU-ZDGDVGGMSA-N

Compound name

3-[(1R,4S,4aS,7R,12R,15S,18S,21S,24S,30S,33S,36S,42S,45S,48R,53R,56S,59S,65S,68S,71S,74R,81S,87S,90S,95S,98S)-53-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4,15,45,68,81,98-hexakis(4-aminobutyl)-7-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-87-(2-amino-2-oxoethyl)-71-(3-amino-3-oxopropyl)-56-[(1R)-1-hydroxyethyl]-30,33,59,95-tetrakis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-36,42-dimethyl-21-(2-methylpropyl)-90-(2-methylsulfanylethyl)-2,5,5a,13,16,19,22,25,28,31,34,37,40,43,46,54,57,60,66,69,72,80,83,86,89,92,93,96,99-nonacosaoxo-9,10,50,51,76,77-hexathia-a,3,6,6a,14,17,20,23,26,29,32,35,38,41,44,47,55,58,61,67,70,73,79,82,85,88,91,94,97-nonacosazapentacyclo[46.30.14.1412,74.061,65.0100,104]hexahectan-18-yl]propanoic acid

Related CIDs

• CID 133082056