Ligatoxin a

Structural Information

Molecular Formula

C₁₉₄H₃₁₃N₆₃O₆₇S₆

SMILES

CC[C@H](C)[C@H]1C(=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](CSSC[C@@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N3)C(C)C)CO)CCCNC(=N)N)CO)C)[C@@H](C)O)CC(C)C)CCCNC(=N)N)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](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C2=O)CO)[C@@H](C)O)[C@@H](C)O)C)CCCNC(=N)N)CC(=O)N)[C@@H](C)CC)CC5=CC=C(C=C5)O)CC(=O)N)[C@@H](C)O)C)CO)CC(C)C)CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC8=CN=CN8)C(=O)O)[C@@H](C)O)CO)CO)[C@@H](C)CC

InChI

InChI=1S/C194H313N63O67S6/c1-21-86(10)142-183(315)233-110(54-97-42-44-100(272)45-43-97)162(294)231-114(59-135(200)275)168(300)253-147(94(18)269)187(319)245-129-79-328-326-77-127(244-182(314)141(85(8)9)248-173(305)124(74-265)240-159(291)107(40-32-50-210-194(205)206)224-169(301)121(71-262)235-150(282)89(13)217-136(276)63-215-181(313)145(92(16)267)252-166(298)109(53-84(6)7)227-158(290)106(226-177(129)309)39-31-49-209-193(203)204)175(307)218-90(14)152(284)236-122(72-263)170(302)228-108(52-83(4)5)161(293)238-117(67-258)154(286)214-66-139(279)222-126-76-325-330-81-131(190(322)257-51-33-41-132(257)180(312)241-125(75-266)174(306)255-149(96(20)271)189(321)256-146(93(17)268)186(318)219-91(15)151(283)223-105(38-30-48-208-192(201)202)157(289)229-113(58-134(199)274)167(299)250-142)247-179(311)128(243-171(303)123(73-264)237-153(285)102(197)35-26-28-46-195)78-327-329-80-130(246-188(320)148(95(19)270)254-172(304)120(70-261)221-138(278)65-213-156(288)119(69-260)242-184(316)143(87(11)22-2)251-185(317)144(88(12)23-3)249-160(292)104(225-176(126)308)37-27-29-47-196)178(310)232-115(60-140(280)281)165(297)239-118(68-259)155(287)212-64-137(277)220-111(55-98-61-211-103-36-25-24-34-101(98)103)163(295)230-112(57-133(198)273)164(296)234-116(191(323)324)56-99-62-207-82-216-99/h24-25,34,36,42-45,61-62,82-96,102,104-132,141-149,211,258-272H,21-23,26-33,35,37-41,46-60,63-81,195-197H2,1-20H3,(H2,198,273)(H2,199,274)(H2,200,275)(H,207,216)(H,212,287)(H,213,288)(H,214,286)(H,215,313)(H,217,276)(H,218,307)(H,219,318)(H,220,277)(H,221,278)(H,222,279)(H,223,283)(H,224,301)(H,225,308)(H,226,309)(H,227,290)(H,228,302)(H,229,289)(H,230,295)(H,231,294)(H,232,310)(H,233,315)(H,234,296)(H,235,282)(H,236,284)(H,237,285)(H,238,293)(H,239,297)(H,240,291)(H,241,312)(H,242,316)(H,243,303)(H,244,314)(H,245,319)(H,246,320)(H,247,311)(H,248,305)(H,249,292)(H,250,299)(H,251,317)(H,252,298)(H,253,300)(H,254,304)(H,255,306)(H,256,321)(H,280,281)(H,323,324)(H4,201,202,208)(H4,203,204,209)(H4,205,206,210)/t86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,141-,142-,143-,144-,145-,146-,147-,148-,149-/m0/s1

InChIKey

ZZBMGSQIAPURIG-WHSYBKAUSA-N

Compound name

(3S)-3-[[(aS,1R,6aS,7S,9aS,10S,12aR,13S,16S,17aR,19S,22S,25S,28S,31S,34S,37S,40R,43S,46S,49S,55S,58S,61S,64S,67S,70R,73S,76S,79S,82S,88R,91S,94S,97S)-91-(4-aminobutyl)-25,34-bis(2-amino-2-oxoethyl)-28,94,97-tris[(2S)-butan-2-yl]-22,43,61-tris(3-carbamimidamidopropyl)-17a-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-9a,13,16,37,49-pentakis[(1R)-1-hydroxyethyl]-a,6a,10,58,64,76,82-heptakis(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-19,55,73-trimethyl-46,79-bis(2-methylpropyl)-1a,2,4a,7a,8,10a,11,14,17,18a,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontaoxo-67-propan-2-yl-14a,15a,21a,22a,25a,26a-hexathia-2a,3,5a,8a,9,11a,12,15,18,19a,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-heptatriacontazatetracyclo[86.31.4.440,70.03,7]heptacosahectane-12a-carbonyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 129011791