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Substance Name: Neurotoxin III (Laticauda semifasciata reduced)
RN: 75433-28-2
InChIKey: OHEQPJVURDZIGU-GFYSSRGUSA-N

Molecular Formula

  • C305-H468-N86-O100-S10

Molecular Weight

  • 7260.2142
 
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Names and Synonyms

  • Neurotoxin III (Laticauda semifasciata reduced)

Registry Numbers

CAS Registry Number

  • 75433-28-2

System Generated Number

  • 0075433282

Structure Descriptors

InChI

1S/C305H468N86O100S10/c1-25-142(13)234(292(479)344-173(58-37-41-91-309)252(439)369-207(132-498)284(471)373-206(131-497)283(470)364-196(121-393)272(459)333-146(17)244(431)348-191(111-229(425)426)267(454)340-171(56-35-39-89-307)251(438)368-203(128-494)279(466)355-189(108-218(314)410)269(456)386-240(152(23)402)296(483)361-193(103-157-68-74-163(406)75-69-157)299(486)391-97-47-63-214(391)303(490)491)381-258(445)179(81-87-228(423)424)346-294(481)237(149(20)399)377-224(416)119-329-288(475)236(148(19)398)384-270(457)190(109-219(315)411)359-291(478)233(141(11)12)380-276(463)200(125-397)367-287(474)213-62-46-96-390(213)301(488)209(134-500)375-297(484)238(150(21)400)383-245(432)147(18)331-242(429)144(15)334-277(464)201(126-492)337-223(415)118-327-248(435)182(100-154-48-28-27-29-49-154)350-254(441)177(79-85-226(419)420)342-261(448)181(99-138(5)6)358-290(477)232(140(9)10)378-256(443)170(55-34-38-88-306)335-221(413)116-326-247(434)169(59-43-93-323-305(319)320)339-273(460)197(122-394)363-275(462)199(124-396)365-282(469)205(130-496)372-264(451)185(104-158-113-324-167-53-32-30-50-164(158)167)347-243(430)145(16)332-260(447)188(107-217(313)409)354-280(467)204(129-495)371-265(452)186(105-159-114-325-168-54-33-31-51-165(159)168)353-274(461)198(123-395)362-250(437)172(57-36-40-90-308)343-289(476)231(139(7)8)379-268(455)184(102-156-66-72-162(405)73-67-156)352-281(468)208(133-499)374-293(480)235(143(14)26-2)382-257(444)178(80-86-227(421)422)341-253(440)174(76-82-215(311)407)336-222(414)117-328-249(436)195(120-392)366-286(473)212-61-45-95-389(212)302(489)210(135-501)376-298(485)241(153(24)403)385-259(446)175(77-83-216(312)408)345-295(482)239(151(22)401)387-271(458)192(112-230(427)428)356-266(453)187(106-160-115-321-136-330-160)357-285(472)211-60-44-94-388(211)300(487)194(110-220(316)412)360-262(449)180(98-137(3)4)349-263(450)183(101-155-64-70-161(404)71-65-155)351-278(465)202(127-493)370-255(442)176(78-84-225(417)418)338-246(433)166(310)52-42-92-322-304(317)318/h27-33,48-51,53-54,64-75,113-115,136-153,166,169-214,231-241,324-325,392-406,492-501H,25-26,34-47,52,55-63,76-112,116-135,306-310H2,1-24H3,(H2,311,407)(H2,312,408)(H2,313,409)(H2,314,410)(H2,315,411)(H2,316,412)(H,321,330)(H,326,434)(H,327,435)(H,328,436)(H,329,475)(H,331,429)(H,332,447)(H,333,459)(H,334,464)(H,335,413)(H,336,414)(H,337,415)(H,338,433)(H,339,460)(H,340,454)(H,341,440)(H,342,448)(H,343,476)(H,344,479)(H,345,482)(H,346,481)(H,347,430)(H,348,431)(H,349,450)(H,350,441)(H,351,465)(H,352,468)(H,353,461)(H,354,467)(H,355,466)(H,356,453)(H,357,472)(H,358,477)(H,359,478)(H,360,449)(H,361,483)(H,362,437)(H,363,462)(H,364,470)(H,365,469)(H,366,473)(H,367,474)(H,368,438)(H,369,439)(H,370,442)(H,371,452)(H,372,451)(H,373,471)(H,374,480)(H,375,484)(H,376,485)(H,377,416)(H,378,443)(H,379,455)(H,380,463)(H,381,445)(H,382,444)(H,383,432)(H,384,457)(H,385,446)(H,386,456)(H,387,458)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,490,491)(H4,317,318,322)(H4,319,320,323)/t142-,143-,144-,145-,146-,147-,148+,149+,150+,151+,152+,153+,166-,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-,210-,211-,212-,213-,214-,231-,232-,233-,234-,235-,236-,237-,238-,239-,240-,241-/m0/s1

InChIKey

OHEQPJVURDZIGU-GFYSSRGUSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc7c[nH]c8c7cccc8)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc9ccc(cc9)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)N