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Substance Name: Neurotoxin CM 10a (Naja haje haje reduced) 61
RN: 69071-96-1
InChIKey: YMZZGDHFQMPEPP-MAHYARPBSA-N

Molecular Formula

  • C287-H468-N92-O87-S9

Molecular Weight

  • 6888.0052
 
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Names and Synonyms

  • Neurotoxin CM 10a (Naja haje haje reduced) 61

Registry Numbers

CAS Registry Number

  • 69071-96-1

System Generated Number

  • 0069071961

Structure Descriptors

InChI

1S/C287H468N92O87S9/c1-21-138(10)219(269(451)352-176(105-149-69-73-154(389)74-70-149)247(429)359-192(130-471)263(445)361-189(127-468)259(441)336-165(57-33-40-93-293)243(425)372-226(145(17)385)275(457)354-184(113-216(409)410)254(436)334-163(55-31-38-91-291)238(420)358-190(128-469)261(443)350-181(110-205(301)395)252(434)344-174(283(465)466)62-45-98-316-287(309)310)365-211(401)122-323-267(449)217(136(6)7)364-210(400)120-319-230(412)158(52-28-35-88-288)329-236(418)164(56-32-39-92-292)340-268(450)218(137(8)9)367-258(440)187(125-382)357-265(447)197-64-47-100-377(197)280(462)194(132-473)328-209(399)118-321-233(415)188(126-467)327-208(398)117-318-231(413)159(59-42-95-313-284(303)304)330-240(422)172(80-86-214(405)406)342-271(453)221(140(12)23-3)369-273(455)223(142(14)25-5)371-277(459)224(143(15)383)366-212(402)121-320-232(414)160(60-43-96-314-285(305)306)331-249(431)178(107-151-115-311-134-324-151)347-255(437)183(112-215(407)408)351-237(419)167(61-44-97-315-286(307)308)335-248(430)177(106-150-114-317-157-51-27-26-50-155(150)157)346-241(423)170(76-82-201(297)391)337-235(417)161(53-29-36-89-289)332-234(416)162(54-30-37-90-290)333-246(428)175(104-148-67-71-153(388)72-68-148)345-260(442)191(129-470)360-253(435)182(111-206(302)396)353-274(456)225(144(16)384)374-245(427)168(79-85-213(403)404)326-207(397)119-322-264(446)196-63-46-99-376(196)281(463)195(133-474)363-276(458)227(146(18)386)373-244(426)166(58-34-41-94-294)341-270(452)222(141(13)24-4)370-278(460)228(147(19)387)375-266(448)198-65-48-101-378(198)282(464)199-66-49-102-379(199)279(461)173(78-84-203(299)393)343-256(438)185(123-380)356-257(439)186(124-381)355-242(424)171(77-83-202(298)392)338-239(421)169(75-81-200(296)390)339-251(433)180(109-204(300)394)349-250(432)179(108-152-116-312-135-325-152)348-262(444)193(131-472)362-272(454)220(139(11)22-2)368-229(411)156(295)87-103-475-20/h26-27,50-51,67-74,114-116,134-147,156,158-199,217-228,317,380-389,467-474H,21-25,28-49,52-66,75-113,117-133,288-295H2,1-20H3,(H2,296,390)(H2,297,391)(H2,298,392)(H2,299,393)(H2,300,394)(H2,301,395)(H2,302,396)(H,311,324)(H,312,325)(H,318,413)(H,319,412)(H,320,414)(H,321,415)(H,322,446)(H,323,449)(H,326,397)(H,327,398)(H,328,399)(H,329,418)(H,330,422)(H,331,431)(H,332,416)(H,333,428)(H,334,436)(H,335,430)(H,336,441)(H,337,417)(H,338,421)(H,339,433)(H,340,450)(H,341,452)(H,342,453)(H,343,438)(H,344,434)(H,345,442)(H,346,423)(H,347,437)(H,348,444)(H,349,432)(H,350,443)(H,351,419)(H,352,451)(H,353,456)(H,354,457)(H,355,424)(H,356,439)(H,357,447)(H,358,420)(H,359,429)(H,360,435)(H,361,445)(H,362,454)(H,363,458)(H,364,400)(H,365,401)(H,366,402)(H,367,440)(H,368,411)(H,369,455)(H,370,460)(H,371,459)(H,372,425)(H,373,426)(H,374,427)(H,375,448)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,465,466)(H4,303,304,313)(H4,305,306,314)(H4,307,308,315)(H4,309,310,316)/t138-,139-,140-,141-,142-,143+,144+,145+,146+,147+,156-,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-,193-,194-,195-,196-,197-,198-,199-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-/m0/s1

InChIKey

YMZZGDHFQMPEPP-MAHYARPBSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)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[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=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)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)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](CCC(=O)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)[C@@H]7CCCN7C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]8CCCN8C(=O)[C@@H]9CCCN9C(=O)[C@H](CCC(=O)N)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](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCSC)N