Toxin ii (anemonia sulcata)

Structural Information

Molecular Formula

C₂₁₃H₃₂₉N₆₃O₆₁S₆

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC7=CN=CN7)C(=O)NCC(=O)N8CCC[C@H]8C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC9=CNC1=CC=CC=C19)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CN

InChI

InChI=1S/C213H329N63O61S6/c1-20-106(14)169(204(328)233-85-160(289)240-132(68-113-78-227-121-44-27-24-41-118(113)121)187(311)262-147(96-341)199(323)264-145(94-339)196(320)245-125(47-30-33-57-215)181(305)247-127(212(336)337)54-55-154(218)283)269-209(333)173(111(19)282)272-203(327)151-51-37-61-274(151)164(293)87-234-176(300)134(70-115-80-223-99-236-115)250-182(306)126(48-31-34-58-216)243-180(304)124(46-29-32-56-214)244-195(319)144(93-338)263-190(314)137(73-156(220)285)252-189(313)135(71-116-81-224-100-237-116)251-186(310)131(67-112-77-226-120-43-26-23-40-117(112)120)239-158(287)84-231-179(303)141(90-278)259-201(325)152-52-38-62-275(152)210(334)149(98-343)242-161(290)82-229-174(298)109(17)238-183(307)128(64-101(4)5)248-188(312)133(69-114-79-228-122-45-28-25-42-119(114)122)256-206(330)171(108(16)22-3)270-207(331)170(107(15)21-2)267-162(291)86-232-178(302)140(89-277)257-184(308)130(66-103(8)9)255-208(332)172(110(18)281)271-192(316)136(72-155(219)284)241-159(288)83-230-175(299)123(49-35-59-225-213(221)222)246-205(329)167(104(10)11)268-194(318)143(92-280)260-200(324)150-50-36-60-273(150)163(292)88-235-177(301)138(74-165(294)295)253-193(317)142(91-279)258-191(315)139(75-166(296)297)254-197(321)146(95-340)261-185(309)129(65-102(6)7)249-198(322)148(97-342)265-202(326)153-53-39-63-276(153)211(335)168(105(12)13)266-157(286)76-217/h23-28,40-45,77-81,99-111,123-153,167-173,226-228,277-282,338-343H,20-22,29-39,46-76,82-98,214-217H2,1-19H3,(H2,218,283)(H2,219,284)(H2,220,285)(H,223,236)(H,224,237)(H,229,298)(H,230,299)(H,231,303)(H,232,302)(H,233,328)(H,234,300)(H,235,301)(H,238,307)(H,239,287)(H,240,289)(H,241,288)(H,242,290)(H,243,304)(H,244,319)(H,245,320)(H,246,329)(H,247,305)(H,248,312)(H,249,322)(H,250,306)(H,251,310)(H,252,313)(H,253,317)(H,254,321)(H,255,332)(H,256,330)(H,257,308)(H,258,315)(H,259,325)(H,260,324)(H,261,309)(H,262,311)(H,263,314)(H,264,323)(H,265,326)(H,266,286)(H,267,291)(H,268,318)(H,269,333)(H,270,331)(H,271,316)(H,272,327)(H,294,295)(H,296,297)(H,336,337)(H4,221,222,225)/t106-,107-,108-,109-,110+,111+,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-,153-,167-,168-,169-,170-,171-,172-,173-/m0/s1

InChIKey

CDLBKYQRFZOSNC-YZYMASRJSA-N

Compound name

(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 56841750