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Substance Name: Neurotoxin a (Laticauda colubrina reduced)
RN: 85255-42-1
InChIKey: VYSQFHUBJDCQTL-VYDOWEHGSA-N

Molecular Formula

  • C327-H519-N91-O97-S8

Molecular Weight

  • 7533.7651
 
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Names and Synonyms

  • Neurotoxin a (Laticauda colubrina reduced)

Registry Numbers

CAS Registry Number

  • 85255-42-1

System Generated Number

  • 0085255421

Molecular Formulas

Molecular Formula

  • C327-H519-N91-O97-S8

Molecular Formula Fragments

  • C327-H519-N91-O97-S8
  • COMPONENT

Structure Descriptors

InChI

1S/C327H519N91O97S8/c1-33-162(18)252(309(499)389-215(136-250(450)451)290(480)408-254(164(20)35-3)310(500)374-192(78-50-56-108-332)273(463)396-224(151-520)300(490)397-223(150-519)299(489)394-219(146-420)293(483)411-260(175(31)424)315(505)390-213(134-248(446)447)288(478)368-190(76-48-54-106-330)272(462)395-222(149-518)298(488)391-217(131-237(338)431)322(512)417-117-65-86-232(417)305(495)392-216(129-182-138-345-155-356-182)321(511)416-116-64-85-231(416)304(494)372-191(77-49-55-107-331)268(458)377-201(120-157(8)9)279(469)361-171(27)324(514)515)402-242(436)144-354-302(492)229-83-62-115-415(229)320(510)199(79-51-57-109-333)376-308(498)251(161(16)17)404-317(507)261(176(32)425)412-306(496)233-87-66-118-418(233)323(513)227(154-523)401-316(506)258(173(29)422)409-263(453)168(24)357-262(452)167(23)358-294(484)220(147-516)365-241(435)140-351-266(456)205(124-177-67-40-38-41-68-177)382-275(465)197(98-102-244(438)439)371-282(472)202(121-158(10)11)378-269(459)193(80-59-111-347-326(341)342)369-287(477)210(130-236(337)430)364-239(433)139-350-265(455)188(74-46-52-104-328)366-280(470)203(122-159(12)13)380-283(473)206(125-178-69-42-39-43-70-178)363-240(434)142-355-307(497)257(172(28)421)403-243(437)143-352-267(457)211(132-246(442)443)386-289(479)212(133-247(444)445)388-286(476)209(128-181-137-349-187-73-45-44-71-185(181)187)385-292(482)218(145-419)393-271(461)189(75-47-53-105-329)367-281(471)204(123-160(14)15)381-285(475)208(127-180-90-94-184(427)95-91-180)384-297(487)226(153-522)400-313(503)256(166(22)37-5)407-277(467)198(99-103-245(440)441)370-274(464)195(96-100-234(335)428)362-238(432)141-353-301(491)228-82-61-113-413(228)318(508)170(26)360-295(485)221(148-517)398-312(502)255(165(21)36-4)406-276(466)196(97-101-235(336)429)375-314(504)259(174(30)423)410-291(481)214(135-249(448)449)387-270(460)194(81-60-112-348-327(343)344)373-303(493)230-84-63-114-414(230)319(509)169(25)359-278(468)200(119-156(6)7)379-284(474)207(126-179-88-92-183(426)93-89-179)383-296(486)225(152-521)399-311(501)253(163(19)34-2)405-264(454)186(334)72-58-110-346-325(339)340/h38-45,67-71,73,88-95,137-138,155-176,186,188-233,251-261,349,419-427,516-523H,33-37,46-66,72,74-87,96-136,139-154,328-334H2,1-32H3,(H2,335,428)(H2,336,429)(H2,337,430)(H2,338,431)(H,345,356)(H,350,455)(H,351,456)(H,352,457)(H,353,491)(H,354,492)(H,355,497)(H,357,452)(H,358,484)(H,359,468)(H,360,485)(H,361,469)(H,362,432)(H,363,434)(H,364,433)(H,365,435)(H,366,470)(H,367,471)(H,368,478)(H,369,477)(H,370,464)(H,371,472)(H,372,494)(H,373,493)(H,374,500)(H,375,504)(H,376,498)(H,377,458)(H,378,459)(H,379,474)(H,380,473)(H,381,475)(H,382,465)(H,383,486)(H,384,487)(H,385,482)(H,386,479)(H,387,460)(H,388,476)(H,389,499)(H,390,505)(H,391,488)(H,392,495)(H,393,461)(H,394,489)(H,395,462)(H,396,463)(H,397,490)(H,398,502)(H,399,501)(H,400,503)(H,401,506)(H,402,436)(H,403,437)(H,404,507)(H,405,454)(H,406,466)(H,407,467)(H,408,480)(H,409,453)(H,410,481)(H,411,483)(H,412,496)(H,438,439)(H,440,441)(H,442,443)(H,444,445)(H,446,447)(H,448,449)(H,450,451)(H,514,515)(H4,339,340,346)(H4,341,342,347)(H4,343,344,348)/t162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172+,173+,174+,175+,176+,186-,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-,227-,228-,229-,230-,231-,232-,233-,251-,252-,253-,254-,255-,256-,257-,258-,259-,260-,261-/m0/s1

InChIKey

VYSQFHUBJDCQTL-VYDOWEHGSA-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](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H]8CCCN8C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc%10ccc(O)cc%10)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)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@@H](C)O)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%11CCC[C@H]%11C(=O)N[C@@H](Cc%12cnc[nH]%12)C(=O)N%13CCC[C@H]%13C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O