Nh2-gly-ile-ile-asn-thr-leu-gln-lys-tyr-tyr-cys(x1)-arg-val-arg-gly-gly-arg-cys(x3)-ala-val-leu-ser-cys(x2)-leu-pro-lys-glu-glu-gln-ile-gly-lys-cys(x3)-ser-thr-arg-gly-arg-lys-cys(x1)-cys(x2)-arg-arg-lys-lys-cooh

Structural Information

Molecular Formula

C₂₁₆H₃₇₁N₇₅O₅₉S₆

SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)CCCNC(=N)N)CCCNC(=N)N)C(C)C)CCCNC(=N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)[C@@H](C)O)CCCNC(=N)N)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)N)CCC(=O)O)CCC(=O)O)CCCCN)CC(C)C)CO)CC(C)C)C(C)C)C)CCCCN

InChI

InChI=1S/C216H371N75O59S6/c1-20-111(14)165-201(341)251-97-160(305)253-123(43-23-29-73-217)174(314)279-150-104-355-351-100-146-194(334)252-114(17)170(310)285-163(109(10)11)203(343)272-139(88-107(6)7)188(328)276-144(98-292)192(332)282-149(197(337)275-143(89-108(8)9)208(348)291-86-42-56-152(291)200(340)266-129(47-27-33-77-221)176(316)263-135(67-71-161(306)307)184(324)264-136(68-72-162(308)309)183(323)262-134(186(326)287-165)66-70-154(225)299)103-354-353-102-148(196(336)260-131(54-40-84-246-215(237)238)178(318)259-130(53-39-83-245-214(235)236)177(317)257-126(44-24-30-74-218)179(319)269-137(209(349)350)48-28-34-78-222)283-199(339)151(280-181(321)128(46-26-32-76-220)256-173(313)124(51-37-81-243-212(231)232)255-159(304)96-250-172(312)122(50-36-80-242-211(229)230)268-206(346)168(115(18)294)290-193(333)145(99-293)277-198(150)338)105-356-352-101-147(195(335)261-132(55-41-85-247-216(239)240)185(325)286-164(110(12)13)202(342)267-121(49-35-79-241-210(227)228)171(311)249-94-157(302)248-95-158(303)254-125(175(315)278-146)52-38-82-244-213(233)234)281-190(330)141(91-118-59-63-120(297)64-60-118)271-189(329)140(90-117-57-61-119(296)62-58-117)270-180(320)127(45-25-31-75-219)258-182(322)133(65-69-153(224)298)265-187(327)138(87-106(4)5)273-207(347)169(116(19)295)289-191(331)142(92-155(226)300)274-204(344)167(113(16)22-3)288-205(345)166(112(15)21-2)284-156(301)93-223/h57-64,106-116,121-152,163-169,292-297H,20-56,65-105,217-223H2,1-19H3,(H2,224,298)(H2,225,299)(H2,226,300)(H,248,302)(H,249,311)(H,250,312)(H,251,341)(H,252,334)(H,253,305)(H,254,303)(H,255,304)(H,256,313)(H,257,317)(H,258,322)(H,259,318)(H,260,336)(H,261,335)(H,262,323)(H,263,316)(H,264,324)(H,265,327)(H,266,340)(H,267,342)(H,268,346)(H,269,319)(H,270,320)(H,271,329)(H,272,343)(H,273,347)(H,274,344)(H,275,337)(H,276,328)(H,277,338)(H,278,315)(H,279,314)(H,280,321)(H,281,330)(H,282,332)(H,283,339)(H,284,301)(H,285,310)(H,286,325)(H,287,326)(H,288,345)(H,289,331)(H,290,333)(H,306,307)(H,308,309)(H,349,350)(H4,227,228,241)(H4,229,230,242)(H4,231,232,243)(H4,233,234,244)(H4,235,236,245)(H4,237,238,246)(H4,239,240,247)/t111-,112-,113-,114-,115+,116+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,163-,164-,165-,166-,167-,168-,169-/m0/s1

InChIKey

VMNDGCXJUUMIAF-RIWWSFKTSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(aR,1R,4S,10S,13S,16S,19S,22S,25S,31S,34R,37S,40S,43S,49S,52S,55R,60R,63S,66S,69S,78S,81R,84S,87S,90S,93S)-60-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13,31,52-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-43,49,63,69,78-pentakis(3-carbamimidamidopropyl)-16,19-bis(2-carboxyethyl)-40-[(1R)-1-hydroxyethyl]-37,93-bis(hydroxymethyl)-84-methyl-4,90-bis(2-methylpropyl)-2,2a,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,61,64,67,70,73,76,79,82,85,88,91,94-triacontaoxo-66,87-di(propan-2-yl)-4a,5a,57,58,97,98-hexathia-1a,3,6,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,62,65,68,71,74,77,80,83,86,89,92,95-triacontazatetracyclo[53.40.7.434,81.06,10]hexahectane-a-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid

Related CIDs

• CID 16131988