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Substance Name: Neurotoxin (Centruroides sculpturatus variant 3)
RN: 76415-77-5
InChIKey: NNYBGFZDFZNFMC-RPLNTHKNSA-N

Molecular Formula

  • C307-H457-N77-O98-S8

Molecular Weight

  • 7079.9544
 
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Names and Synonyms

  • Neurotoxin (Centruroides sculpturatus variant 3)

Registry Numbers

CAS Registry Number

  • 76415-77-5

System Generated Number

  • 0076415775

Structure Descriptors

InChI

1S/C307H456N78O99S8/c1-150(2)110-193-260(436)327-131-233(405)334-190(88-95-243(418)419)271(447)364-204(124-229(319)401)281(457)350-188(86-93-241(414)415)258(434)326-135-237(409)341-217-144-485-488-145-218-294(470)362-202(122-169-128-321-178-48-23-22-46-176(169)178)279(455)376-220-147-491-490-146-219(374-273(449)192(90-97-245(422)423)354-301(477)249(159(16)390)379-284(460)207(127-247(426)427)366-291(217)467)292(468)347-179(49-25-33-99-309)264(440)331-156(13)252(428)342-180(50-26-34-100-310)266(442)363-203(123-228(318)400)280(456)349-186(84-91-227(317)399)256(432)323-129-231(403)322-130-232(404)338-211(138-386)285(461)360-197(117-164-62-74-171(394)75-63-164)262(438)328-133-235(407)336-199(119-166-66-78-173(396)79-67-166)278(454)375-221(295(471)361-201(120-167-68-80-174(397)81-69-167)275(451)332-157(14)253(429)355-200(115-162-44-20-19-21-45-162)274(450)333-158(15)254(430)373-218)148-489-486-143-216(290(466)358-194(111-151(3)4)276(452)345-181(267(443)356-193)51-27-35-101-311)340-238(410)136-329-261(437)196(116-163-60-72-170(393)73-61-163)359-268(444)182(52-28-36-102-312)348-289(465)215(339-239(411)137-330-263(439)206(126-246(424)425)365-286(462)212(139-387)370-269(445)183(53-29-37-103-313)344-265(441)185(55-31-39-105-315)353-300(476)248(155(11)12)378-283(459)195(112-152(5)6)357-277(453)198(118-165-64-76-172(395)77-65-165)335-234(406)132-324-257(433)187(85-92-240(412)413)343-255(431)177(316)47-24-32-98-308)142-487-492-149-222(307(483)484)377-287(463)213(140-388)371-270(446)184(54-30-38-104-314)346-282(458)205(125-230(320)402)367-297(473)224-57-41-107-383(224)304(480)209(114-154(9)10)368-298(474)225-58-42-108-384(225)305(481)210(121-168-70-82-175(398)83-71-168)369-302(478)250(160(17)391)380-299(475)226-59-43-109-385(226)306(482)251(161(18)392)381-288(464)214(141-389)372-272(448)191(89-96-244(420)421)352-296(472)223-56-40-106-382(223)303(479)208(113-153(7)8)337-236(408)134-325-259(435)189(351-293(220)469)87-94-242(416)417/h19-23,44-46,48,60-83,128,150-161,177,179-226,248-251,321,386-398H,24-43,47,49-59,84-127,129-149,308-316H2,1-18H3,(H2,317,399)(H2,318,400)(H2,319,401)(H2,320,402)(H,322,403)(H,323,432)(H,324,433)(H,325,435)(H,326,434)(H,327,436)(H,328,438)(H,329,437)(H,330,439)(H,331,440)(H,332,451)(H,333,450)(H,334,405)(H,335,406)(H,336,407)(H,337,408)(H,338,404)(H,339,411)(H,340,410)(H,341,409)(H,342,428)(H,343,431)(H,344,441)(H,345,452)(H,346,458)(H,347,468)(H,348,465)(H,349,456)(H,350,457)(H,351,469)(H,352,472)(H,353,476)(H,354,477)(H,355,429)(H,356,443)(H,357,453)(H,358,466)(H,359,444)(H,360,461)(H,361,471)(H,362,470)(H,363,442)(H,364,447)(H,365,462)(H,366,467)(H,367,473)(H,368,474)(H,369,478)(H,370,445)(H,371,446)(H,372,448)(H,373,430)(H,374,449)(H,375,454)(H,376,455)(H,377,463)(H,378,459)(H,379,460)(H,380,475)(H,381,464)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,422,423)(H,424,425)(H,426,427)(H,483,484)/t156-,157-,158-,159+,160+,161+,177-,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-,223-,224-,225-,226-,248-,249-,250-,251-/m0/s1

InChIKey

NNYBGFZDFZNFMC-RPLNTHKNSA-N

Smiles

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC(=O)O)[C@@H](C)O)CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=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)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)Cc9ccc(cc9)O)CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N)C(=O)O)CO)CCCCN)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)[C@@H](C)O)[C@@H](C)O)CO)CCC(=O)O)CC(C)C)CCC(=O)O)Cc1c[nH]c3c1cccc3)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)Cc1ccc(cc1)O)C)Cc1ccccc1)C)CCC(=O)O)CC(=O)N)CCC(=O)O)CC(C)C)CCCCN)CC(C)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CO)CCC(=O)N)CC(=O)N)CCCCN