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Substance Name: Erabutoxin a (reduced)
RN: 11091-63-7
InChIKey: IXACCKQJUGPGQJ-YIPRCOCFSA-N

Molecular Formula

  • C284-H450-N86-O95-S8

Molecular Weight

  • 6845.714
 
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Names and Synonyms

  • Erabutoxin a (reduced)

Registry Numbers

CAS Registry Number

  • 11091-63-7

System Generated Number

  • 0011091637

Structure Descriptors

InChI

1S/C284H450N86O95S8/c1-20-133(11)216(268(451)327-154(55-33-37-85-286)231(414)332-165(95-130(5)6)240(423)345-183(120-378)256(439)351-187(124-469)261(444)352-185(122-467)257(440)325-160(73-81-210(400)401)236(419)343-178(115-373)251(434)324-162(75-83-212(404)405)238(421)358-214(131(7)8)267(450)353-188(125-470)260(443)340-173(103-202(296)391)248(431)342-175(281(464)465)104-203(297)392)356-207(396)112-313-262(445)192-60-43-91-367(192)277(460)163(57-35-39-87-288)331-266(449)215(132(9)10)359-275(458)224(141(19)383)365-265(448)195-63-46-94-370(195)279(462)190(127-472)317-206(395)110-312-229(412)184(121-466)316-205(394)109-309-226(409)151(58-41-89-306-283(300)301)318-232(415)161(74-82-211(402)403)329-269(452)218(135(13)22-3)361-271(454)219(136(14)23-4)362-274(457)220(137(15)379)357-208(397)111-310-227(410)152(59-42-90-307-284(302)303)319-241(424)166(96-142-47-26-24-27-48-142)333-249(432)174(105-213(406)407)341-253(436)180(117-375)346-244(427)169(99-145-106-308-150-53-31-30-51-148(145)150)336-233(416)156(68-76-196(290)385)321-230(413)153(54-32-36-84-285)320-246(429)171(101-200(294)389)338-243(426)168(98-144-64-66-147(384)67-65-144)335-258(441)186(123-468)350-255(438)182(119-377)344-235(418)159(72-80-209(398)399)323-250(433)177(114-372)315-204(393)108-311-228(411)176(113-371)349-264(447)194-62-45-93-369(194)280(463)191(128-473)355-273(456)221(138(16)380)363-237(420)155(56-34-38-86-287)328-272(455)222(139(17)381)366-276(459)223(140(18)382)364-239(422)158(70-78-198(292)387)326-263(446)193-61-44-92-368(193)278(461)164(71-79-199(293)388)330-252(435)179(116-374)348-254(437)181(118-376)347-245(428)170(100-146-107-304-129-314-146)337-234(417)157(69-77-197(291)386)322-247(430)172(102-201(295)390)339-242(425)167(97-143-49-28-25-29-50-143)334-259(442)189(126-471)354-270(453)217(134(12)21-2)360-225(408)149(289)52-40-88-305-282(298)299/h24-31,47-51,53,64-67,106-107,129-141,149,151-195,214-224,308,371-384,466-473H,20-23,32-46,52,54-63,68-105,108-128,285-289H2,1-19H3,(H2,290,385)(H2,291,386)(H2,292,387)(H2,293,388)(H2,294,389)(H2,295,390)(H2,296,391)(H2,297,392)(H,304,314)(H,309,409)(H,310,410)(H,311,411)(H,312,412)(H,313,445)(H,315,393)(H,316,394)(H,317,395)(H,318,415)(H,319,424)(H,320,429)(H,321,413)(H,322,430)(H,323,433)(H,324,434)(H,325,440)(H,326,446)(H,327,451)(H,328,455)(H,329,452)(H,330,435)(H,331,449)(H,332,414)(H,333,432)(H,334,442)(H,335,441)(H,336,416)(H,337,417)(H,338,426)(H,339,425)(H,340,443)(H,341,436)(H,342,431)(H,343,419)(H,344,418)(H,345,423)(H,346,427)(H,347,428)(H,348,437)(H,349,447)(H,350,438)(H,351,439)(H,352,444)(H,353,450)(H,354,453)(H,355,456)(H,356,396)(H,357,397)(H,358,421)(H,359,458)(H,360,408)(H,361,454)(H,362,457)(H,363,420)(H,364,422)(H,365,448)(H,366,459)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,464,465)(H4,298,299,305)(H4,300,301,306)(H4,302,303,307)/t133-,134-,135-,136-,137+,138+,139+,140+,141+,149-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,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-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-/m0/s1

InChIKey

IXACCKQJUGPGQJ-YIPRCOCFSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc6ccc(cc6)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc9cnc[nH]9)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)N