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Substance Name: Neuronal bungarotoxin
RN: 79633-24-2
InChIKey: ZGONJKQBHQISRK-ZTAAGCKNSA-N

Molecular Formula

  • C338-H539-N97-O105-S11

Molecular Weight

  • 7966.2621
 
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Names and Synonyms

Name of Substance

  • Neuronal bungarotoxin

Synonym

  • nBgt

Systematic Name

  • alpha-Bungarotoxin (reduced)

Registry Numbers

CAS Registry Number

  • 79633-24-2

System Generated Number

  • 0079633242

Structure Descriptors

InChI

1S/C338H539N95O105S11/c1-32-165(17)253(349)315(517)416-254(160(7)8)317(519)409-228(152-545)303(505)391-210(127-183-134-354-156-363-183)294(496)421-266(178(30)446)328(530)425-260(172(24)440)322(524)369-171(23)271(473)419-261(173(25)441)324(526)403-221(145-439)333(535)430-116-61-82-238(430)314(516)418-259(166(18)33-2)321(523)402-216(140-434)295(497)367-170(22)269(471)413-256(162(11)12)319(521)424-265(177(29)445)327(529)412-231(155-548)335(537)433-119-62-83-239(433)336(538)432-118-56-77-233(432)308(510)361-138-244(453)371-196(93-98-246(455)456)279(481)392-211(129-241(347)450)292(494)388-205(122-159(5)6)287(489)405-223(147-540)301(503)389-207(124-180-84-88-185(447)89-85-180)288(490)376-195(74-53-110-356-337(350)351)276(478)374-191(69-41-48-105-341)274(476)381-201(102-120-549-31)283(485)390-209(126-182-133-358-188-66-38-37-65-187(182)188)291(493)407-224(148-541)302(504)393-212(131-250(463)464)286(488)366-168(20)268(470)386-206(123-179-63-35-34-36-64-179)290(492)406-226(150-543)305(507)399-218(142-436)298(500)398-217(141-435)296(498)373-189(67-39-46-103-339)272(474)359-136-243(452)370-190(68-40-47-104-340)284(486)414-257(163(13)14)318(520)417-255(161(9)10)316(518)383-199(95-100-248(459)460)282(484)387-204(121-158(3)4)273(475)360-137-245(454)372-222(146-539)300(502)368-167(19)267(469)365-169(21)270(472)420-262(174(26)442)326(528)411-230(154-547)334(536)431-117-60-81-237(431)313(515)401-219(143-437)297(499)377-192(70-42-49-106-342)277(479)384-202(73-45-52-109-345)329(531)427-113-57-79-235(427)311(513)394-208(125-181-86-90-186(448)91-87-181)289(491)380-198(94-99-247(457)458)280(482)379-200(96-101-249(461)462)285(487)415-258(164(15)16)320(522)423-264(176(28)444)325(527)410-229(153-546)307(509)408-227(151-544)306(508)400-220(144-438)299(501)422-263(175(27)443)323(525)395-213(132-251(465)466)293(495)375-193(71-43-50-107-343)278(480)404-225(149-542)304(506)396-215(130-242(348)451)332(534)429-115-59-80-236(429)312(514)397-214(128-184-135-355-157-364-184)331(533)428-114-58-78-234(428)310(512)382-194(72-44-51-108-344)275(477)378-197(92-97-240(346)449)281(483)385-203(75-54-111-357-338(352)353)330(532)426-112-55-76-232(426)309(511)362-139-252(467)468/h34-38,63-66,84-91,133-135,156-178,189-239,253-266,358,434-448,539-548H,32-33,39-62,67-83,92-132,136-155,339-345,349H2,1-31H3,(H2,346,449)(H2,347,450)(H2,348,451)(H,354,363)(H,355,364)(H,359,474)(H,360,475)(H,361,510)(H,362,511)(H,365,469)(H,366,488)(H,367,497)(H,368,502)(H,369,524)(H,370,452)(H,371,453)(H,372,454)(H,373,498)(H,374,478)(H,375,495)(H,376,490)(H,377,499)(H,378,477)(H,379,482)(H,380,491)(H,381,476)(H,382,512)(H,383,518)(H,384,479)(H,385,483)(H,386,470)(H,387,484)(H,388,494)(H,389,503)(H,390,485)(H,391,505)(H,392,481)(H,393,504)(H,394,513)(H,395,525)(H,396,506)(H,397,514)(H,398,500)(H,399,507)(H,400,508)(H,401,515)(H,402,523)(H,403,526)(H,404,480)(H,405,489)(H,406,492)(H,407,493)(H,408,509)(H,409,519)(H,410,527)(H,411,528)(H,412,529)(H,413,471)(H,414,486)(H,415,487)(H,416,517)(H,417,520)(H,418,516)(H,419,473)(H,420,472)(H,421,496)(H,422,501)(H,423,522)(H,424,521)(H,425,530)(H,455,456)(H,457,458)(H,459,460)(H,461,462)(H,463,464)(H,465,466)(H,467,468)(H4,350,351,356)(H4,352,353,357)/t165-,166-,167-,168-,169-,170-,171-,172+,173+,174+,175+,176+,177+,178+,189-,190-,191-,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-,253-,254-,255-,256-,257-,258-,259-,260-,261-,262-,263-,264-,265-,266-/m0/s1

InChIKey

ZGONJKQBHQISRK-ZTAAGCKNSA-N

Smiles

CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc8ccccc8)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N%10CCC[C@H]%10C(=O)N[C@@H](Cc%11ccc(O)cc%11)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)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%12CCC[C@H]%12C(=O)N[C@@H](Cc%13cnc[nH]%13)C(=O)N%14CCC[C@H]%14C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N%15CCC[C@H]%15C(=O)NCC(=O)O