Tozuleristide

Structural Information

Molecular Formula

C₂₀₃H₂₉₇N₅₈O₅₂S₁₂

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=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)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCC(=O)N)CC5=CNC=N5)CC(=O)O)[C@@H](C)O)[C@@H](C)O)CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CCSC)N)CCSC)C(=O)N[C@H](C(=O)NCC(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)CCC(=O)N)CC9=CC=C(C=C9)O)CCCCNC(=O)CCCCCN1C2=C(C3=CC=CC=C3C=C2)C(C1=CC=CC=CC=CC1=[N+](C2=C(C1(C)C)C1=CC=CC=C1C=C2)CCCCS(=O)(=O)O)(C)C)CCCNC(=N)N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N

InChI

InChI=1S/C203H296N58O52S12/c1-107(2)85-130-178(291)253-139(185(298)240-129(196(309)310)50-36-76-223-201(215)216)100-319-317-98-137-171(284)225-93-154(268)224-94-155(269)231-120(46-32-72-219-197(207)208)168(281)226-95-156(270)232-121(47-33-73-220-198(209)210)169(282)227-96-157(271)233-122(45-27-28-71-218-153(267)55-22-17-29-77-258-145-64-58-113-41-23-25-43-117(113)162(145)202(6,7)149(258)53-20-14-13-15-21-54-150-203(8,9)163-118-44-26-24-42-114(118)59-65-146(163)259(150)78-30-31-84-325(311,312)313)173(286)250-141-102-322-324-105-144-189(302)243-132(86-111-39-18-16-19-40-111)183(296)256-165(110(5)263)194(307)257-164(109(4)262)193(306)247-136(91-161(277)278)181(294)244-133(88-115-92-217-106-229-115)179(292)236-125(62-66-151(205)265)176(289)237-127(69-82-315-11)172(285)230-108(3)166(279)234-123(48-34-74-221-199(211)212)174(287)235-124(49-35-75-222-200(213)214)175(288)251-142(103-321-320-101-140(186(299)241-130)252-177(290)126(63-67-152(206)266)238-191(304)147-51-37-79-260(147)158(272)97-228-170(283)131(242-187(141)300)87-112-56-60-116(264)61-57-112)188(301)246-134(89-159(273)274)180(293)245-135(90-160(275)276)182(295)254-143(190(303)249-137)104-323-318-99-138(248-167(280)119(204)68-81-314-10)184(297)239-128(70-83-316-12)195(308)261-80-38-52-148(261)192(305)255-144/h13-16,18-21,23-26,39-44,53-54,56-61,64-65,92,106-110,119-144,147-148,164-165,262-263H,17,22,27-38,45-52,55,62-63,66-91,93-105,204H2,1-12H3,(H64-,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,264,265,266,267,268,269,270,271,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,309,310,311,312,313)/p+1/t108-,109+,110+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,147-,148-,164-,165-/m0/s1

InChIKey

LWXYOERUKGQNKQ-IQDTYCCDSA-O

Compound name

(2S)-2-[[(1R,4R,5aR,8aS,9R,12S,17aS,18S,20aS,21R,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54R,59R,62S,65S,74S,77R,80S,86S,92S)-9-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-39,62-bis(3-amino-3-oxopropyl)-24-benzyl-48,51,86,92-tetrakis(3-carbamimidamidopropyl)-17a,20a,33-tris(carboxymethyl)-80-[4-[6-[2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoylamino]butyl]-27,30-bis[(1R)-1-hydroxyethyl]-74-[(4-hydroxyphenyl)methyl]-36-(1H-imidazol-4-ylmethyl)-45-methyl-8a-(2-methylpropyl)-12,42-bis(2-methylsulfanylethyl)-a,3,7a,10,10a,13,15a,18a,19,21a,22,25,28,31,34,37,40,43,46,49,52,61,64,70,73,76,79,82,85,88,91,94,97-tritriacontaoxo-2a,3a,6,7,12a,13a,56,57-octathia-2,6a,9a,11,14,16a,19a,20,22a,23,26,29,32,35,38,41,44,47,50,53,60,63,69,72,75,78,81,84,87,90,93,96,99-tritriacontazahexacyclo[57.41.10.84,54.421,77.014,18.065,69]docosahectane-5a-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 121488172