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Substance Name: Neurotoxin (Centruroides sculpturatus strain Ewing venom isoform i) 65
RN: 153421-82-0
InChIKey: RWTGNHGJMIZOAP-ZALBIFAOSA-N

Molecular Formula

  • C322-H464-N82-O98-S8

Molecular Weight

  • 7308.2116
 
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Names and Synonyms

  • Neurotoxin (Centruroides sculpturatus strain Ewing venom isoform i) 65

Registry Numbers

CAS Registry Number

  • 153421-82-0

System Generated Number

  • 0153421820

Structure Descriptors

InChI

1S/C322H464N82O98S8/c1-159(2)115-205-272(451)344-141-249(425)351-192(56-28-36-104-324)276(455)379-218(131-244(334)420)295(474)365-202(94-100-256(434)435)282(461)378-216(129-180-138-337-158-347-180)293(472)394-236-156-507-504-151-231-307(486)377-215(128-179-137-339-191-55-26-24-52-188(179)191)292(471)393-233-153-506-505-152-232(391-284(463)204(96-102-258(438)439)368-316(495)262(167(14)409)398-299(478)220(133-246(336)422)381-310(236)489)305(484)361-193(57-29-37-105-325)275(454)348-164(11)265(444)357-194(58-30-38-106-326)278(457)380-217(130-243(333)419)294(473)363-199(91-97-242(332)418)269(448)341-139-247(423)340-140-248(424)355-226(146-405)300(479)372-207(121-172-67-79-181(412)80-68-172)273(452)345-143-251(427)353-209(123-174-71-83-183(414)84-72-174)288(467)392-234(308(487)374-211(124-175-73-85-184(415)86-74-175)286(465)349-165(12)266(445)369-210(119-170-47-19-17-20-48-170)285(464)350-166(13)267(446)390-231)154-508-509-155-235(309(488)375-212(120-171-49-21-18-22-50-171)289(468)376-214(291(470)370-205)127-178-136-338-190-54-25-23-51-187(178)190)395-297(476)222(135-260(442)443)383-290(469)213(125-176-75-87-185(416)88-76-176)373-279(458)195(59-31-39-107-327)362-304(483)230(356-253(429)145-346-274(453)221(134-259(440)441)382-301(480)227(147-406)387-280(459)196(60-32-40-108-328)359-277(456)198(62-34-42-110-330)367-315(494)261(163(9)10)397-298(477)206(116-160(3)4)371-287(466)208(122-173-69-81-182(413)82-70-173)352-250(426)142-342-270(449)200(92-98-254(430)431)358-268(447)189(331)53-27-35-103-323)150-503-510-157-237(322(501)502)396-302(481)228(148-407)388-281(460)197(61-33-41-109-329)360-296(475)219(132-245(335)421)384-312(491)239-64-44-112-402(239)319(498)224(118-162(7)8)385-313(492)240-65-45-113-403(240)320(499)225(126-177-77-89-186(417)90-78-177)386-317(496)263(168(15)410)399-314(493)241-66-46-114-404(241)321(500)264(169(16)411)400-303(482)229(149-408)389-283(462)203(95-101-257(436)437)366-311(490)238-63-43-111-401(238)318(497)223(117-161(5)6)354-252(428)144-343-271(450)201(364-306(233)485)93-99-255(432)433/h17-26,47-52,54-55,67-90,136-138,158-169,189,192-241,261-264,338-339,405-417H,27-46,53,56-66,91-135,139-157,323-331H2,1-16H3,(H2,332,418)(H2,333,419)(H2,334,420)(H2,335,421)(H2,336,422)(H,337,347)(H,340,423)(H,341,448)(H,342,449)(H,343,450)(H,344,451)(H,345,452)(H,346,453)(H,348,454)(H,349,465)(H,350,464)(H,351,425)(H,352,426)(H,353,427)(H,354,428)(H,355,424)(H,356,429)(H,357,444)(H,358,447)(H,359,456)(H,360,475)(H,361,484)(H,362,483)(H,363,473)(H,364,485)(H,365,474)(H,366,490)(H,367,494)(H,368,495)(H,369,445)(H,370,470)(H,371,466)(H,372,479)(H,373,458)(H,374,487)(H,375,488)(H,376,468)(H,377,486)(H,378,461)(H,379,455)(H,380,457)(H,381,489)(H,382,480)(H,383,469)(H,384,491)(H,385,492)(H,386,496)(H,387,459)(H,388,460)(H,389,462)(H,390,446)(H,391,463)(H,392,467)(H,393,471)(H,394,472)(H,395,476)(H,396,481)(H,397,477)(H,398,478)(H,399,493)(H,400,482)(H,430,431)(H,432,433)(H,434,435)(H,436,437)(H,438,439)(H,440,441)(H,442,443)(H,501,502)/t164-,165-,166-,167+,168+,169+,189-,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-,234-,235-,236-,237-,238-,239-,240-,241-,261-,262-,263-,264-/m0/s1

InChIKey

RWTGNHGJMIZOAP-ZALBIFAOSA-N

Smiles

CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]8CSSC[C@@H]9NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]%10CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc%11ccccc%11)NC(=O)[C@H](C)NC(=O)[C@H](Cc%12ccc(O)cc%12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc%13ccc(O)cc%13)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N[C@@H](Cc%14ccccc%14)C(=O)N[C@@H](Cc%15c[nH]c%16ccccc%15%16)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc%17cnc[nH]%17)C(=O)N%10)NC(=O)[C@H](Cc%18ccc(O)cc%18)NC(=O)CNC(=O)[C@H](Cc%19ccc(O)cc%19)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC9=O)C(=O)N[C@@H](Cc%20c[nH]c%21ccccc%20%21)C(=O)N8)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O