Omega-agatoxin iva

Structural Information

Molecular Formula

C₂₁₇H₃₆₀N₆₈O₆₀S₁₀

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]3C(=O)N[C@H]4CSSC[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)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC4=O)CCCNC(=N)N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N3)[C@@H](C)O)CC6=CNC7=CC=CC=C76)CCCCN)CCCNC(=N)N)CC8=CC=C(C=C8)O)CC(=O)O)CCCCN)C)[C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCCCN)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)CCC(=O)O)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)CC)CCSC)[C@@H](C)O)CC(=O)N

InChI

InChI=1S/C217H360N68O60S10/c1-21-111(11)168-206(337)247-115(15)174(305)254-128(48-28-34-70-219)185(316)268-144(89-167(303)304)193(324)266-141(86-119-59-61-121(289)62-60-119)181(312)246-94-159(293)250-127(55-41-77-236-216(230)231)183(314)271-147-101-349-348-100-146-202(333)283-171(114(14)24-4)209(340)277-152-106-354-350-102-148(274-192(323)143(88-156(225)290)269-210(341)172(117(17)287)278-164(298)98-244-179(310)135(67-81-346-19)262-207(338)170(113(13)23-3)281-195(326)145(99-286)270-200(152)331)198(329)260-134(64-66-166(301)302)189(320)272-150(199(330)264-137(52-32-38-74-223)211(342)284-79-43-57-154(284)204(335)261-132(56-42-78-237-217(232)233)187(318)265-140(85-110(9)10)194(325)280-169(112(12)22-2)208(339)263-136(68-82-347-20)190(321)259-133(63-65-165(299)300)178(309)243-95-160(294)251-138(83-108(5)6)180(311)245-96-161(295)252-139(84-109(7)8)191(322)248-116(16)213(344)345)104-352-353-105-151(276-205(336)155-58-44-80-285(155)212(343)173(118(18)288)279-163(297)92-239-157(291)91-240-182(313)142(87-120-90-238-124-47-26-25-45-122(120)124)267-186(317)130(258-197(147)328)50-30-36-72-221)201(332)275-149(196(327)256-126(54-40-76-235-215(228)229)177(308)242-93-158(292)249-125(53-39-75-234-214(226)227)176(307)241-97-162(296)253-146)103-351-355-107-153(203(334)282-168)273-188(319)131(51-31-37-73-222)257-184(315)129(49-29-35-71-220)255-175(306)123(224)46-27-33-69-218/h25-26,45,47,59-62,90,108-118,123,125-155,168-173,238,286-289H,21-24,27-44,46,48-58,63-89,91-107,218-224H2,1-20H3,(H2,225,290)(H,239,291)(H,240,313)(H,241,307)(H,242,308)(H,243,309)(H,244,310)(H,245,311)(H,246,312)(H,247,337)(H,248,322)(H,249,292)(H,250,293)(H,251,294)(H,252,295)(H,253,296)(H,254,305)(H,255,306)(H,256,327)(H,257,315)(H,258,328)(H,259,321)(H,260,329)(H,261,335)(H,262,338)(H,263,339)(H,264,330)(H,265,318)(H,266,324)(H,267,317)(H,268,316)(H,269,341)(H,270,331)(H,271,314)(H,272,320)(H,273,319)(H,274,323)(H,275,332)(H,276,336)(H,277,340)(H,278,298)(H,279,297)(H,280,325)(H,281,326)(H,282,334)(H,283,333)(H,299,300)(H,301,302)(H,303,304)(H,344,345)(H4,226,227,234)(H4,228,229,235)(H4,230,231,236)(H4,232,233,237)/t111-,112-,113-,114-,115-,116-,117+,118+,123-,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-,153-,154-,155-,168-,169-,170-,171-,172-,173-/m0/s1

InChIKey

NVVFOMZVLALQKT-JYRRICCISA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(1R,1aS,4S,7R,10S,13S,16S,22S,25S,28R,31S,34R,39R,42S,48S,57S,60S,63R,66S,72S,75S,78S,81S,84S,87R,92R,95S)-87-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-60,78-bis(4-aminobutyl)-25-(2-amino-2-oxoethyl)-4,13,84-tris[(2S)-butan-2-yl]-1a,66,95-tris(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-75-(carboxymethyl)-22,48-bis[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-57-(1H-indol-3-ylmethyl)-81-methyl-16-(2-methylsulfanylethyl)-2,2a,5,5a,8,11,12a,14,17,20,23,26,29,32,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,93,96,99-dotriacontaoxo-8a,9a,14a,15a,36,37,89,90-octathia-a,3,3a,6,6a,9,11a,12,15,18,21,24,27,30,33,40,46,49,52,55,58,61,64,67,70,73,76,79,82,85,94,97-dotriacontazapentacyclo[61.43.4.47,28.239,92.042,46]hexadecahectane-34-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 56841669