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Substance Name: Neurotoxin alpha, pro- (Leiurus quinquestriatus hebraeus reduced) 66
RN: 139074-84-3
InChIKey: NXCRGYAGZBJGLO-NJTLFUAXSA-N

Molecular Formula

  • C329-H490-N94-O94-S8

Molecular Weight

  • 7522.582
 
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Names and Synonyms

  • Neurotoxin alpha, pro- (Leiurus quinquestriatus hebraeus reduced) 66

Registry Numbers

CAS Registry Number

  • 139074-84-3

System Generated Number

  • 0139074843

Structure Descriptors

InChI

1S/C329H490N94O94S8/c1-25-162(15)262(418-303(494)214(124-179-81-95-189(433)96-82-179)386-269(460)167(20)369-290(481)225(135-256(452)453)401-281(472)200(64-46-110-354-328(347)348)381-317(508)258(342)158(7)8)319(510)370-170(23)267(458)375-196(59-36-41-105-332)278(469)396-221(131-245(339)438)300(491)389-212(122-177-77-91-187(431)92-78-177)295(486)397-222(132-246(340)439)301(492)414-236(153-524)312(503)415-259(159(9)10)318(509)403-213(123-178-79-93-188(432)94-80-178)294(485)378-204(99-102-254(448)449)284(475)409-232(149-520)308(499)391-211(117-172-51-28-27-29-52-172)293(484)376-199(63-45-109-353-327(345)346)280(471)400-224(134-255(450)451)289(480)368-166(19)268(459)385-210(121-176-75-89-186(430)90-76-176)296(487)411-235(152-523)311(502)399-220(130-244(338)437)299(490)379-203(98-101-253(446)447)283(474)387-206(115-156(3)4)291(482)413-237(154-525)313(504)420-264(171(24)426)321(512)383-197(60-37-42-106-333)279(470)395-218(128-242(336)435)273(464)359-140-248(441)364-165(18)266(457)405-229(146-425)305(496)406-228(145-424)274(465)361-143-251(444)373-208(119-174-71-85-184(428)86-72-174)292(483)410-231(148-519)306(497)380-202(97-100-241(335)434)282(473)392-215(125-180-137-356-192-55-32-30-53-190(180)192)287(478)365-164(17)265(456)358-141-249(442)371-194(57-34-39-103-330)275(466)388-207(118-173-69-83-183(427)84-70-173)272(463)360-142-252(445)374-219(129-243(337)436)288(479)367-169(22)271(462)407-230(147-518)307(498)393-216(126-181-138-357-193-56-33-31-54-191(181)193)297(488)412-234(151-522)309(500)390-209(120-175-73-87-185(429)88-74-175)286(477)366-168(21)270(461)404-227(116-157(5)6)322(513)421-112-49-67-239(421)315(506)402-226(136-257(454)455)302(493)398-223(133-247(341)440)304(495)417-261(161(13)14)324(515)423-114-50-68-240(423)316(507)419-263(163(16)26-2)320(511)382-201(65-47-111-355-329(349)350)285(476)416-260(160(11)12)323(514)422-113-48-66-238(422)314(505)362-144-250(443)372-195(58-35-40-104-331)276(467)408-233(150-521)310(501)394-217(127-182-139-351-155-363-182)298(489)377-198(62-44-108-352-326(343)344)277(468)384-205(325(516)517)61-38-43-107-334/h27-33,51-56,69-96,137-139,155-171,194-240,258-264,356-357,424-433,518-525H,25-26,34-50,57-68,97-136,140-154,330-334,342H2,1-24H3,(H2,335,434)(H2,336,435)(H2,337,436)(H2,338,437)(H2,339,438)(H2,340,439)(H2,341,440)(H,351,363)(H,358,456)(H,359,464)(H,360,463)(H,361,465)(H,362,505)(H,364,441)(H,365,478)(H,366,477)(H,367,479)(H,368,480)(H,369,481)(H,370,510)(H,371,442)(H,372,443)(H,373,444)(H,374,445)(H,375,458)(H,376,484)(H,377,489)(H,378,485)(H,379,490)(H,380,497)(H,381,508)(H,382,511)(H,383,512)(H,384,468)(H,385,459)(H,386,460)(H,387,474)(H,388,466)(H,389,491)(H,390,500)(H,391,499)(H,392,473)(H,393,498)(H,394,501)(H,395,470)(H,396,469)(H,397,486)(H,398,493)(H,399,502)(H,400,471)(H,401,472)(H,402,506)(H,403,509)(H,404,461)(H,405,457)(H,406,496)(H,407,462)(H,408,467)(H,409,475)(H,410,483)(H,411,487)(H,412,488)(H,413,482)(H,414,492)(H,415,503)(H,416,476)(H,417,495)(H,418,494)(H,419,507)(H,420,504)(H,446,447)(H,448,449)(H,450,451)(H,452,453)(H,454,455)(H,516,517)(H4,343,344,352)(H4,345,346,353)(H4,347,348,354)(H4,349,350,355)/t162-,163-,164-,165-,166-,167-,168-,169-,170-,171+,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-,234-,235-,236-,237-,238-,239-,240-,258-,259-,260-,261-,262-,263-,264-/m0/s1

InChIKey

NXCRGYAGZBJGLO-NJTLFUAXSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc9ccc(O)cc9)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc%10c[nH]c%11ccccc%10%11)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc%12ccc(O)cc%12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N%13CCC[C@H]%13C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N%14CCC[C@H]%14C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N%15CCC[C@H]%15C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc%16cnc[nH]%16)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O