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Substance Name: Toxin beta (Naja nivea reduced)
RN: 9078-28-8
InChIKey: PJCVPFWZDAVZRM-URQYCLCVSA-N

Molecular Formula

  • C289-H477-N97-O86-S9

Molecular Weight

  • 6967.0711
 
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Names and Synonyms

Synonym

  • Toxin beta (Naja nivea reduced)

Systematic Name

  • Toxin beta (Naja nivea reduced)

Registry Numbers

CAS Registry Number

  • 9078-28-8

System Generated Number

  • 0009078288

Structure Descriptors

InChI

1S/C289H469N97O86S9/c1-21-139(10)219-270(458)360-178(106-150-71-75-155(396)76-72-150)248(436)367-194(264(452)369-191-128-475-476-129-192(262(450)358-183(111-205(302)401)253(441)352-176(283(471)472)65-47-100-323-289(314)315)366-239(427)164(56-31-38-91-293)342-255(443)186(114-216(415)416)362-276(464)226(146(17)392)380-244(432)166(344-260(191)448)58-33-40-93-295)131-479-480-133-196(281(469)386-103-49-67-199(386)266(454)365-189(126-389)259(447)375-218(138(8)9)269(457)348-165(57-32-39-92-294)236(424)336-159(53-28-35-88-290)230(418)326-121-210(406)372-217(137(6)7)268(456)330-123-211(407)373-219)335-209(405)119-328-233(421)190-127-474-481-134-197-282(470)384-101-48-66-198(384)265(453)329-120-207(403)333-170(80-85-213(409)410)246(434)382-225(145(16)391)275(463)361-184(112-206(303)402)254(442)368-193(130-477-478-132-195(370-273(461)220(140(11)22-2)376-229(417)157(297)87-104-473-20)263(451)356-181(109-153-117-317-136-332-153)251(439)357-182(110-204(301)400)252(440)346-171(77-82-201(298)397)240(428)345-173(79-84-203(300)399)243(431)363-188(125-388)258(446)364-187(124-387)257(445)347-172(78-83-202(299)398)242(430)351-175(64-46-99-322-288(312)313)280(468)385-102-50-68-200(385)267(455)383-228(148(19)394)279(467)378-222(142(13)24-4)271(459)349-167(59-34-41-94-296)245(433)381-227(147(18)393)277(465)371-197)261(449)353-177(105-149-69-73-154(395)74-70-149)247(435)341-163(55-30-37-90-292)235(423)339-162(54-29-36-89-291)234(422)340-168(62-44-97-320-286(308)309)237(425)354-179(107-151-115-324-158-52-27-26-51-156(151)158)249(437)343-169(63-45-98-321-287(310)311)238(426)359-185(113-215(413)414)256(444)355-180(108-152-116-316-135-331-152)250(438)338-161(61-43-96-319-285(306)307)232(420)327-122-212(408)374-224(144(15)390)278(466)379-223(143(14)25-5)274(462)377-221(141(12)23-3)272(460)350-174(81-86-214(411)412)241(429)337-160(60-42-95-318-284(304)305)231(419)325-118-208(404)334-190/h26-27,51-52,69-76,115-117,135-148,157,159-200,217-228,324,387-396H,21-25,28-50,53-68,77-114,118-134,290-297H2,1-20H3,(H2,298,397)(H2,299,398)(H2,300,399)(H2,301,400)(H2,302,401)(H2,303,402)(H,316,331)(H,317,332)(H,325,419)(H,326,418)(H,327,420)(H,328,421)(H,329,453)(H,330,456)(H,333,403)(H,334,404)(H,335,405)(H,336,424)(H,337,429)(H,338,438)(H,339,423)(H,340,422)(H,341,435)(H,342,443)(H,343,437)(H,344,448)(H,345,428)(H,346,440)(H,347,445)(H,348,457)(H,349,459)(H,350,460)(H,351,430)(H,352,441)(H,353,449)(H,354,425)(H,355,444)(H,356,451)(H,357,439)(H,358,450)(H,359,426)(H,360,458)(H,361,463)(H,362,464)(H,363,431)(H,364,446)(H,365,454)(H,366,427)(H,367,436)(H,368,442)(H,369,452)(H,370,461)(H,371,465)(H,372,406)(H,373,407)(H,374,408)(H,375,447)(H,376,417)(H,377,462)(H,378,467)(H,379,466)(H,380,432)(H,381,433)(H,382,434)(H,383,455)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,471,472)(H4,304,305,318)(H4,306,307,319)(H4,308,309,320)(H4,310,311,321)(H4,312,313,322)(H4,314,315,323)/t139-,140-,141-,142-,143-,144+,145+,146+,147+,148+,157-,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-,200-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-/m0/s1

InChIKey

PJCVPFWZDAVZRM-URQYCLCVSA-N

Smiles

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)C(C)C)CCCCN)CCCCN)C(C)C)CO)NC(=O)CNC(=O)[C@@H]3CSSC[C@H]4C(=O)N5CCC[C@H]5C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)[C@@H](C)O)CCCCN)[C@@H](C)CC)[C@@H](C)O)CCCNC(=N)N)CCC(=O)N)CO)CO)CCC(=O)N)CCC(=O)N)CC(=O)N)Cc7cnc[nH]7)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCSC)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)CCCNC(=N)N)CCC(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)CCCNC(=N)N)Cc8cnc[nH]8)CC(=O)O)CCCNC(=N)N)Cc9c[nH]c1c9cccc1)CCCNC(=N)N)CCCCN)CCCCN)Cc1ccc(cc1)O)CC(=O)N)[C@@H](C)O)CCC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)[C@@H](C)O)CC(=O)O)CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(cc1)O