Neurotoxin os 3 (orthochirus scrobiculosus reduced)

Structural Information

Molecular Formula

C₃₀₁H₄₅₆N₉₀O₉₄S₈

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=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](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=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)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=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](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC6=CC=CC=C6)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCCCN)CCC(=O)O)CC(=O)N)C)[C@@H](C)O)CCC(=O)N)CO)CO)C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N3)CO)CC8=CC=CC=C8)CC9=CN=CN9)CC1=CC=C(C=C1)O)C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)CCCCN)CCC(=O)O)CC(=O)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)CCCNC(=N)N)CC(=O)O)CC(C)C)CC(=O)O)CCCCN)NC(=O)[C@@H](NC2=O)CC1=CNC2=CC=CC=C21)CC(C)C)[C@@H](C)O)CC(=O)O)C)[C@@H](C)O)CCCNC(=N)N)CC(C)C

InChI

InChI=1S/C301H456N90O94S8/c1-29-147(20)237(384-268(454)180(96-158-67-71-164(398)72-68-158)341-220(410)120-330-250(436)188(105-227(419)420)358-255(441)172(62-47-87-320-300(312)313)350-285(471)233(143(12)13)378-214(404)110-305)289(475)337-151(24)243(429)352-177(76-80-211(307)401)295(481)390-90-50-65-208(390)282(468)361-185(101-162-113-317-137-334-162)263(449)357-187(104-213(309)403)265(451)376-206-135-493-492-134-205(279(465)369-195(298(484)485)102-163-114-318-138-335-163)372-256(442)171(60-42-45-85-304)345-257(443)175(77-81-225(415)416)340-219(409)119-329-251(437)189(106-228(421)422)366-287(473)236(146(18)19)383-291(477)239(149(22)31-3)386-288(474)234(144(14)15)379-223(413)124-332-284(470)232(142(10)11)381-259(445)173(63-48-88-321-301(314)315)346-266(452)191(108-230(425)426)362-283(469)209-66-51-91-391(209)296(482)193(94-141(8)9)367-267(453)190(107-229(423)424)359-254(440)170(59-41-44-84-303)348-275(461)202-131-489-488-130-201-274(460)347-169(58-40-43-83-302)253(439)349-176(78-82-226(417)418)258(444)356-186(103-212(308)402)249(435)327-117-216(406)336-150(23)245(431)387-241(154(27)396)293(479)351-174(75-79-210(306)400)247(433)325-121-221(411)343-197(126-393)271(457)370-198(127-394)272(458)377-203-132-490-491-133-204(375-264(450)184(100-161-112-316-136-333-161)355-261(447)181(97-159-69-73-165(399)74-70-159)365-286(472)235(145(16)17)382-280(206)466)278(464)368-194(98-157-54-36-33-37-55-157)297(483)389-89-49-64-207(389)281(467)331-122-222(412)342-196(125-392)252(438)324-115-215(405)323-116-217(407)344-199(273(459)360-192(109-231(427)428)270(456)388-242(155(28)397)294(480)364-179(93-140(6)7)260(446)373-201)128-486-487-129-200(276(462)354-183(262(448)374-202)99-160-111-322-167-57-39-38-56-166(160)167)371-244(430)152(25)338-292(478)240(153(26)395)380-224(414)123-326-246(432)168(61-46-86-319-299(310)311)339-218(408)118-328-248(434)178(92-139(4)5)363-290(476)238(148(21)30-2)385-269(455)182(353-277(203)463)95-156-52-34-32-35-53-156/h32-39,52-57,67-74,111-114,136-155,168-209,232-242,322,392-399H,29-31,40-51,58-66,75-110,115-135,302-305H2,1-28H3,(H2,306,400)(H2,307,401)(H2,308,402)(H2,309,403)(H,316,333)(H,317,334)(H,318,335)(H,323,405)(H,324,438)(H,325,433)(H,326,432)(H,327,435)(H,328,434)(H,329,437)(H,330,436)(H,331,467)(H,332,470)(H,336,406)(H,337,475)(H,338,478)(H,339,408)(H,340,409)(H,341,410)(H,342,412)(H,343,411)(H,344,407)(H,345,443)(H,346,452)(H,347,460)(H,348,461)(H,349,439)(H,350,471)(H,351,479)(H,352,429)(H,353,463)(H,354,462)(H,355,447)(H,356,444)(H,357,449)(H,358,441)(H,359,440)(H,360,459)(H,361,468)(H,362,469)(H,363,476)(H,364,480)(H,365,472)(H,366,473)(H,367,453)(H,368,464)(H,369,465)(H,370,457)(H,371,430)(H,372,442)(H,373,446)(H,374,448)(H,375,450)(H,376,451)(H,377,458)(H,378,404)(H,379,413)(H,380,414)(H,381,445)(H,382,466)(H,383,477)(H,384,454)(H,385,455)(H,386,474)(H,387,431)(H,388,456)(H,415,416)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,484,485)(H4,310,311,319)(H4,312,313,320)(H4,314,315,321)/t147-,148-,149-,150-,151-,152-,153+,154+,155+,168-,169-,170-,171-,172-,173-,174-,175-,176-,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-,232-,233-,234-,235-,236-,237-,238-,239-,240-,241-,242-/m0/s1

InChIKey

XFXWGDISSCOUPD-HBNVHULSSA-N

Compound name

(3S)-4-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1R,2aS,4S,5aS,7R,8aS,10S,11aR,13S,14aS,16S,17aS,20aS,22S,25S,26aS,28S,29aS,31S,32aS,37S,38aS,40S,41aS,43S,44aR,46S,47aS,50aS,52S,53aS,55S,58R,59aS,63R,65aS,66S,68aS,69S,72S,75R,78S,84S,90S,99R)-10,14a,55-tris(4-aminobutyl)-20a-(2-amino-2-oxoethyl)-32a-(3-amino-3-oxopropyl)-47a,78-dibenzyl-40,50a-bis[(2S)-butan-2-yl]-28,59a-bis(3-carbamimidamidopropyl)-17a,52-bis(2-carboxyethyl)-58-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2a,13,25,46-tetrakis(carboxymethyl)-5a,29a,65a-tris[(1R)-1-hydroxyethyl]-38a,41a,90-tris(hydroxymethyl)-69-[(4-hydroxyphenyl)methyl]-72-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-26a,68a-dimethyl-8a,16,53a-tris(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,47,48a,50,51a,53,54a,56,57a,60a,63a,64,66a,67,69a,70,73,76,79,85,88,91,94,97-tripentacontaoxo-31,37,43,66-tetra(propan-2-yl)-60,61,72a,73a,76a,77a,80a,81a-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,48,49a,51,52a,54,55a,57,58a,61a,64a,65,67a,68,70a,71,74,77,80,86,89,92,95,98-tripentacontazahexacyclo[97.71.4.47,111.475,144.018,22.080,84]dooctacontahectan-63-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 56843389