Neurotoxin iii (buthus occitanus tunetanus reduced)

Structural Information

Molecular Formula

C₃₁₁H₄₅₇N₉₁O₉₆S₈

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=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]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H]5C(=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](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]6CSSC[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](CSSC[C@@H](C(=O)N[C@H](C(=O)N4)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC6=O)CCC(=O)N)CC9=CNC2=CC=CC=C29)C)CO)CC2=CC=C(C=C2)O)CC(=O)N)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CCC(=O)O)CCC(=O)O)CC(=O)N)CC2=CC=C(C=C2)O)C)CC(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CO)CCC(=O)O)CCCCN)CC(C)C)CCCCN)[C@@H](C)O)CC1=CC=C(C=C1)O)CCCCN)C(C)C)CC(=O)O)CC1=CN=CN1)C(C)C)CCCNC(=N)N)[C@@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C311H457N91O96S8/c1-19-151(12)247(396-287(478)194(110-161-62-76-170(410)77-63-161)354-232(424)130-341-258(449)206(122-239(434)435)377-263(454)181(48-27-32-96-314)362-299(490)243(323)147(4)5)302(493)394-245(149(8)9)301(492)382-209(125-242(440)441)286(477)378-207(123-240(436)437)284(475)358-184(53-37-101-336-310(329)330)265(456)375-205(121-228(322)420)283(474)392-219-144-506-502-140-215(290(481)366-190(251(324)442)117-224(318)416)387-262(453)180(52-36-100-335-309(327)328)351-231(423)133-344-296(487)220-55-39-103-400(220)235(427)134-345-256(447)178(47-26-31-95-313)363-303(494)248(155(16)405)397-271(462)185(54-38-102-337-311(331)332)364-300(491)244(148(6)7)393-288(479)201(116-167-127-333-145-346-167)373-285(476)208(124-241(438)439)380-298(489)222-57-41-105-402(222)307(498)246(150(10)11)395-270(461)183(50-29-34-98-316)357-277(468)197(112-163-66-80-172(412)81-67-163)370-292(483)216-141-504-505-143-218-294(485)398-249(156(17)406)304(495)365-182(49-28-33-97-315)264(455)368-191(106-146(2)3)275(466)356-177(46-25-30-94-312)255(446)339-128-230(422)352-186(87-91-236(428)429)266(457)383-210(135-403)259(450)342-132-233(425)353-193(109-160-60-74-169(409)75-61-160)276(467)389-214-139-501-499-137-212(386-280(471)196(107-158-42-21-20-22-43-158)369-278(469)199(114-165-70-84-174(414)85-71-165)381-305(496)250(157(18)407)399-295(219)486)260(451)343-129-229(421)350-179(51-35-99-334-308(325)326)261(452)374-203(119-226(320)418)274(465)349-152(13)252(443)367-195(111-162-64-78-171(411)79-65-162)279(470)390-217(293(484)376-204(120-227(321)419)282(473)360-188(88-92-237(430)431)267(458)359-189(269(460)388-218)89-93-238(432)433)142-503-500-138-213(291(482)371-198(281(472)391-216)113-164-68-82-173(413)83-69-164)385-254(445)154(15)348-273(464)202(118-225(319)417)355-234(426)131-340-257(448)192(108-159-58-72-168(408)73-59-159)379-297(488)221-56-40-104-401(221)306(497)211(136-404)384-253(444)153(14)347-272(463)200(115-166-126-338-176-45-24-23-44-175(166)176)372-268(459)187(361-289(214)480)86-90-223(317)415/h20-24,42-45,58-85,126-127,145-157,177-222,243-250,338,403-414H,19,25-41,46-57,86-125,128-144,312-316,323H2,1-18H3,(H2,317,415)(H2,318,416)(H2,319,417)(H2,320,418)(H2,321,419)(H2,322,420)(H2,324,442)(H,333,346)(H,339,446)(H,340,448)(H,341,449)(H,342,450)(H,343,451)(H,344,487)(H,345,447)(H,347,463)(H,348,464)(H,349,465)(H,350,421)(H,351,423)(H,352,422)(H,353,425)(H,354,424)(H,355,426)(H,356,466)(H,357,468)(H,358,475)(H,359,458)(H,360,473)(H,361,480)(H,362,490)(H,363,494)(H,364,491)(H,365,495)(H,366,481)(H,367,443)(H,368,455)(H,369,469)(H,370,483)(H,371,482)(H,372,459)(H,373,476)(H,374,452)(H,375,456)(H,376,484)(H,377,454)(H,378,477)(H,379,488)(H,380,489)(H,381,496)(H,382,492)(H,383,457)(H,384,444)(H,385,445)(H,386,471)(H,387,453)(H,388,460)(H,389,467)(H,390,470)(H,391,472)(H,392,474)(H,393,479)(H,394,493)(H,395,461)(H,396,478)(H,397,462)(H,398,485)(H,399,486)(H,428,429)(H,430,431)(H,432,433)(H,434,435)(H,436,437)(H,438,439)(H,440,441)(H4,325,326,334)(H4,327,328,335)(H4,329,330,336)(H4,331,332,337)/t151-,152-,153-,154-,155+,156+,157+,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,243-,244-,245-,246-,247-,248-,249-,250-/m0/s1

InChIKey

UGEKKPVOBVCDFZ-MKKKCGRHSA-N

Compound name

(3S)-4-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R,2aS,4S,5aR,7R,8aS,10S,11aS,13S,14aS,16S,17aS,22S,23aS,25S,26aS,28S,31S,32aS,34S,35aR,37S,38aS,40S,41aS,44aS,47aS,49S,53aS,55S,56aS,58R,62aS,63R,65aS,66S,69S,72S,75R,81S,84S,87S,90S,93R,96S,99S)-11a,13,17a,40-tetrakis(4-aminobutyl)-62a,84,96-tris(2-amino-2-oxoethyl)-38a-(3-amino-3-oxopropyl)-72-benzyl-34,55,81-tris(3-carbamimidamidopropyl)-2a,23a,99-tris(2-carboxyethyl)-25-(carboxymethyl)-58-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamoyl]-8a,37,66-tris[(1R)-1-hydroxyethyl]-26a,47a-bis(hydroxymethyl)-4,10,32a,56a,69,90-hexakis[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-41a-(1H-indol-3-ylmethyl)-44a,65a,87-trimethyl-14a-(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,15a,17,18a,21a,23,24a,26,27a,29,30a,32,33a,35,36a,38,39a,41,42a,44,45a,48a,50,53,54a,56,57a,60a,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-henpentacontaoxo-16,31-di(propan-2-yl)-60,61,69a,70a,73a,74a,77a,78a-octathia-1a,3,4a,6,7a,9,10a,12,13a,15,16a,18,19a,22a,24,25a,27,28a,30,31a,33,34a,36,37a,39,40a,42,43a,45,46a,49a,51,54,55a,57,58a,61a,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-henpentacontazaheptacyclo[91.74.4.47,105.475,135.018,22.045,49.0149,153]nonaheptacontahectan-63-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 56843509