Cardiotoxin iii

Structural Information

Molecular Formula

C₂₉₉H₄₈₆N₈₀O₇₈S₁₁

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CSSC[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](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)CCCCN)CO)CO)CC(C)C)CC(C)C)C(C)C)CCCCN)CC3=CC=C(C=C3)O)C(C)C)C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC(=O)N)[C@@H](C)O)CC(=O)O)CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H]5CSSC[C@H]6C(=O)N7CCC[C@H]7C(=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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=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)N6)[C@@H](C)O)CCCCN)CC9=CC=C(C=C9)O)CC1=CC=CC=C1)CC(C)C)C(C)C)CC(C)C)CCCCN)CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)N)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)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)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N5)CCCNC(=N)N)CCCCN)C(C)C)C(C)C)CCSC)CCCCN)CC(=O)N)CO)C(C)C)CCSC)CC1=CC=CC=C1)CCSC)CCCCN)CC1=CC=C(C=C1)O)CC(C)C)CC(=O)N)CCCCN)C

InChI

InChI=1S/C299H486N80O78S11/c1-35-162(28)237(290(449)353-204(135-229(397)398)271(430)369-233(158(20)21)289(448)364-215-147-468-466-146-214(279(438)362-212-144-464-465-145-213(278(437)355-205(297(456)457)133-225(314)392)360-251(410)185(80-61-110-320-299(317)318)332-266(425)203(134-228(395)396)354-291(450)238(164(30)383)375-270(429)202(132-224(313)391)351-277(212)436)363-288(447)232(157(18)19)368-269(428)198(128-170-89-95-173(387)96-90-170)344-248(407)183(77-49-58-107-307)338-285(444)230(155(14)15)367-267(426)192(122-153(10)11)341-256(415)189(119-150(4)5)342-272(431)206(138-380)357-274(433)207(139-381)356-249(408)181(75-47-56-105-305)336-282(441)218-82-63-112-377(218)293(215)452)373-280(439)209-141-461-467-148-216-294(453)376-111-62-81-217(376)281(440)323-163(29)240(399)321-136-226(393)324-176(70-42-51-100-300)243(402)348-201(131-223(312)390)265(424)340-190(120-151(6)7)258(417)361-211(143-463-462-142-210(359-250(409)177(71-43-52-101-301)326-241(400)174(309)118-149(2)3)276(435)350-200(130-222(311)389)264(423)330-180(74-46-55-104-304)247(406)339-193(123-154(12)13)268(427)372-236(161(26)27)296(455)378-113-64-83-219(378)283(442)352-191(121-152(8)9)257(416)345-195(125-167-68-40-37-41-69-167)262(421)346-196(126-168-85-91-171(385)92-86-168)259(418)331-184(78-50-59-108-308)253(412)374-239(165(31)384)292(451)365-216)275(434)347-197(127-169-87-93-172(386)94-88-169)260(419)328-178(72-44-53-102-302)244(403)333-186(97-115-458-32)252(411)343-194(124-166-66-38-36-39-67-166)261(420)335-187(98-116-459-33)254(413)366-231(156(16)17)287(446)358-208(140-382)273(432)349-199(129-221(310)388)263(422)329-179(73-45-54-103-303)245(404)334-188(99-117-460-34)255(414)371-235(160(24)25)295(454)379-114-65-84-220(379)284(443)370-234(159(22)23)286(445)337-182(76-48-57-106-306)246(405)327-175(79-60-109-319-298(315)316)242(401)322-137-227(394)325-209/h36-41,66-69,85-96,149-165,174-220,230-239,380-387H,35,42-65,70-84,97-148,300-309H2,1-34H3,(H2,310,388)(H2,311,389)(H2,312,390)(H2,313,391)(H2,314,392)(H,321,399)(H,322,401)(H,323,440)(H,324,393)(H,325,394)(H,326,400)(H,327,405)(H,328,419)(H,329,422)(H,330,423)(H,331,418)(H,332,425)(H,333,403)(H,334,404)(H,335,420)(H,336,441)(H,337,445)(H,338,444)(H,339,406)(H,340,424)(H,341,415)(H,342,431)(H,343,411)(H,344,407)(H,345,416)(H,346,421)(H,347,434)(H,348,402)(H,349,432)(H,350,435)(H,351,436)(H,352,442)(H,353,449)(H,354,450)(H,355,437)(H,356,408)(H,357,433)(H,358,446)(H,359,409)(H,360,410)(H,361,417)(H,362,438)(H,363,447)(H,364,448)(H,365,451)(H,366,413)(H,367,426)(H,368,428)(H,369,430)(H,370,443)(H,371,414)(H,372,427)(H,373,439)(H,374,412)(H,375,429)(H,395,396)(H,397,398)(H,456,457)(H4,315,316,319)(H4,317,318,320)/t162-,163-,164+,165+,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-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-/m0/s1

InChIKey

GCDJGEWSHKXMFB-KLSUCABJSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(3R,8R,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(1R,6R,6aS,9aS,12S,15S,15aS,18S,18aS,21S,21aS,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S,77S,83S,86S,89S,92S,95S,98S)-65-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-15,15a,33,54,71,95-hexakis(4-aminobutyl)-18a,36,68-tris(2-amino-2-oxoethyl)-48,89-dibenzyl-12-(3-carbamimidamidopropyl)-98-[(1R)-1-hydroxyethyl]-39-(hydroxymethyl)-57,92-bis[(4-hydroxyphenyl)methyl]-9a-methyl-21a,74,86-tris(2-methylpropyl)-30,45,51-tris(2-methylsulfanylethyl)-1a,7a,8,10a,11,13a,14,16a,17,19a,20,22a,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,78,84,87,90,93,96,99-pentatriacontaoxo-18,27,42,77-tetra(propan-2-yl)-3,4,62,63-tetrathia-a,2a,7,8a,10,11a,13,14a,16,17a,19,20a,23a,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,79,85,88,91,94,97-pentatriacontazapentacyclo[58.40.23.021,25.079,83.0102,106]tricosahectane-6-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-17,35-bis(4-aminobutyl)-29,32-bis(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-23,26-bis(2-methylpropyl)-2,10,13,16,19,22,25,28,31,34,37-undecaoxo-11,20-di(propan-2-yl)-5,6-dithia-1,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-8-carbonyl]amino]-16-(2-amino-2-oxoethyl)-7-(3-carbamimidamidopropyl)-10-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-amino-4-oxobutanoic acid

Related CIDs

• CID 72201066