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Substance Name: Neurotoxin d (Aipysurus laevis reduced)
RN: 126626-88-8
InChIKey: BZKAAVLLGDAYFF-FZGVCCMXSA-N

Molecular Formula

  • C272-H445-N87-O94-S9

Molecular Weight

  • 6726.6165
 
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Names and Synonyms

  • Neurotoxin d (Aipysurus laevis reduced)

Registry Numbers

CAS Registry Number

  • 126626-88-8

System Generated Number

  • 0126626888

Structure Descriptors

InChI

1S/C272H445N87O94S9/c1-19-124(9)205(257(440)320-145(47-25-32-78-275)221(404)326-158(90-122(5)6)232(415)316-153(66-73-197(383)384)225(408)341-179(117-460)251(434)344-175(113-456)247(430)313-147(49-27-34-80-277)229(412)353-210(130(15)366)261(444)334-164(96-191(287)377)237(420)317-154(67-74-198(385)386)226(409)340-176(114-457)249(432)330-163(95-190(286)376)238(421)336-169(269(452)453)97-192(288)378)347-195(381)107-303-253(436)182-55-40-86-357(182)266(449)156(51-29-36-82-279)324-256(439)204(123(7)8)349-231(414)152(64-71-187(283)373)319-255(438)184-57-42-88-359(184)268(451)181(119-462)307-194(380)105-302-218(401)173(111-454)306-193(379)104-300-216(399)141(52-37-83-296-270(289)290)308-223(406)155(68-75-199(387)388)322-258(441)206(125(10)20-2)350-227(410)149(54-39-85-298-272(293)294)321-259(442)207(127(12)363)348-196(382)106-301-217(400)142(53-38-84-297-271(291)292)309-235(418)161(93-136-103-295-120-304-136)328-240(423)166(99-201(391)392)331-220(403)144(46-24-31-77-274)312-234(417)160(92-135-102-299-140-44-22-21-43-138(135)140)333-260(443)209(129(14)365)352-228(411)146(48-26-33-79-276)310-219(402)143(45-23-30-76-273)311-233(416)159(91-134-58-60-137(370)61-59-134)327-248(431)177(115-458)343-245(428)172(110-362)338-241(424)167(100-202(393)394)332-239(422)165(98-200(389)390)325-214(397)126(11)305-246(429)174(112-455)342-242(425)168(101-203(395)396)335-262(445)211(131(16)367)355-265(448)213(133(18)369)356-264(447)212(132(17)368)354-230(413)148(50-28-35-81-278)318-254(437)183-56-41-87-358(183)267(450)157(65-72-188(284)374)323-243(426)170(108-360)339-244(427)171(109-361)337-224(407)151(63-70-186(282)372)314-222(405)150(62-69-185(281)371)315-236(419)162(94-189(285)375)329-250(433)178(116-459)345-252(435)180(118-461)346-263(446)208(128(13)364)351-215(398)139(280)89-121(3)4/h21-22,43-44,58-61,102-103,120-133,139,141-184,204-213,299,360-370,454-462H,19-20,23-42,45-57,62-101,104-119,273-280H2,1-18H3,(H2,281,371)(H2,282,372)(H2,283,373)(H2,284,374)(H2,285,375)(H2,286,376)(H2,287,377)(H2,288,378)(H,295,304)(H,300,399)(H,301,400)(H,302,401)(H,303,436)(H,305,429)(H,306,379)(H,307,380)(H,308,406)(H,309,418)(H,310,402)(H,311,416)(H,312,417)(H,313,430)(H,314,405)(H,315,419)(H,316,415)(H,317,420)(H,318,437)(H,319,438)(H,320,440)(H,321,442)(H,322,441)(H,323,426)(H,324,439)(H,325,397)(H,326,404)(H,327,431)(H,328,423)(H,329,433)(H,330,432)(H,331,403)(H,332,422)(H,333,443)(H,334,444)(H,335,445)(H,336,421)(H,337,407)(H,338,424)(H,339,427)(H,340,409)(H,341,408)(H,342,425)(H,343,428)(H,344,434)(H,345,435)(H,346,446)(H,347,381)(H,348,382)(H,349,414)(H,350,410)(H,351,398)(H,352,411)(H,353,412)(H,354,413)(H,355,448)(H,356,447)(H,383,384)(H,385,386)(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,395,396)(H,452,453)(H4,289,290,296)(H4,291,292,297)(H4,293,294,298)/t124-,125-,126-,127+,128+,129+,130+,131+,132+,133+,139-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,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-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-/m0/s1

InChIKey

BZKAAVLLGDAYFF-FZGVCCMXSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)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](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)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