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Substance Name: Neurotoxin I (Naja mossambica mossambica reduced)
RN: 65216-15-1
InChIKey: QXGQYVKAXCQFHU-IPEKJSIMSA-N

Molecular Formula

  • C285-H459-N99-O97-S8

Molecular Weight

  • 7080.8851
 
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Names and Synonyms

  • Neurotoxin I (Naja mossambica mossambica reduced)

Registry Numbers

CAS Registry Number

  • 65216-15-1

System Generated Number

  • 0065216151

Structure Descriptors

InChI

1S/C285H459N99O97S8/c1-17-129(8)214(266(468)348-164(67-74-209(417)418)238(440)351-166(91-127(4)5)243(445)356-174(99-197(295)402)251(453)370-187(121-487)261(463)371-188(122-488)262(464)376-219(134(13)392)272(474)380-218(133(12)391)270(472)361-177(103-212(423)424)253(455)342-156(48-32-84-318-283(306)307)234(436)366-184(118-484)259(461)358-173(98-196(294)401)250(452)362-178(278(480)481)101-199(297)404)372-205(410)112-326-224(426)148(40-20-24-76-286)335-231(433)153(43-23-27-79-289)346-265(467)213(128(6)7)373-271(473)220(135(14)393)377-263(465)190-51-35-87-382(190)276(478)189(123-489)333-204(409)111-327-228(430)182(116-482)332-203(408)110-325-225(427)149(44-28-80-314-279(298)299)336-237(439)163(66-73-208(415)416)349-267(469)215(130(9)388)374-241(443)158(50-34-86-320-285(310)311)343-244(446)167(92-138-54-58-143(396)59-55-138)331-202(407)109-324-226(428)150(45-29-81-315-280(300)301)337-247(449)170(95-141-105-312-124-328-141)354-254(456)176(102-211(421)422)359-233(435)155(47-31-83-317-282(304)305)341-246(448)169(94-140-104-321-147-39-19-18-38-145(140)147)353-232(434)154(46-30-82-316-281(302)303)339-229(431)151(41-21-25-77-287)338-230(432)152(42-22-26-78-288)340-245(447)168(93-139-56-60-144(397)61-57-139)352-257(459)185(119-485)369-252(454)175(100-198(296)403)360-269(471)216(131(10)389)375-242(444)159(64-71-206(411)412)330-201(406)108-322-200(405)107-323-227(429)179(113-385)363-260(462)186(120-486)367-235(437)157(49-33-85-319-284(308)309)347-268(470)217(132(11)390)379-274(476)222(137(16)395)381-273(475)221(136(15)394)378-264(466)191-52-36-88-383(191)277(479)192-53-37-89-384(192)275(477)165(68-75-210(419)420)350-255(457)180(114-386)365-256(458)181(115-387)364-239(441)161(63-70-194(292)399)344-236(438)160(62-69-193(291)398)345-249(451)172(97-195(293)400)357-248(450)171(96-142-106-313-125-329-142)355-258(460)183(117-483)368-240(442)162(65-72-207(413)414)334-223(425)146(290)90-126(2)3/h18-19,38-39,54-61,104-106,124-137,146,148-192,213-222,321,385-397,482-489H,17,20-37,40-53,62-103,107-123,286-290H2,1-16H3,(H2,291,398)(H2,292,399)(H2,293,400)(H2,294,401)(H2,295,402)(H2,296,403)(H2,297,404)(H,312,328)(H,313,329)(H,322,405)(H,323,429)(H,324,428)(H,325,427)(H,326,426)(H,327,430)(H,330,406)(H,331,407)(H,332,408)(H,333,409)(H,334,425)(H,335,433)(H,336,439)(H,337,449)(H,338,432)(H,339,431)(H,340,447)(H,341,448)(H,342,455)(H,343,446)(H,344,438)(H,345,451)(H,346,467)(H,347,470)(H,348,468)(H,349,469)(H,350,457)(H,351,440)(H,352,459)(H,353,434)(H,354,456)(H,355,460)(H,356,445)(H,357,450)(H,358,461)(H,359,435)(H,360,471)(H,361,472)(H,362,452)(H,363,462)(H,364,441)(H,365,458)(H,366,436)(H,367,437)(H,368,442)(H,369,454)(H,370,453)(H,371,463)(H,372,410)(H,373,473)(H,374,443)(H,375,444)(H,376,464)(H,377,465)(H,378,466)(H,379,476)(H,380,474)(H,381,475)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,480,481)(H4,298,299,314)(H4,300,301,315)(H4,302,303,316)(H4,304,305,317)(H4,306,307,318)(H4,308,309,319)(H4,310,311,320)/t129-,130+,131+,132+,133+,134+,135+,136+,137+,146-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-/m0/s1

InChIKey

QXGQYVKAXCQFHU-IPEKJSIMSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc6ccc(cc6)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc9cnc[nH]9)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N