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Substance Name: Neurotoxin B IV (Cerebratulus lacteus)
RN: 79586-21-3
InChIKey: FVEFTWWOUJQUIB-ODBSTCPQSA-N

Molecular Formula

  • C258-H412-N84-O73-S8

Molecular Weight

  • 6099.1368
 
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Names and Synonyms

  • Neurotoxin B IV (Cerebratulus lacteus)

Registry Numbers

CAS Registry Number

  • 79586-21-3

System Generated Number

  • 0079586213

Molecular Formulas

Molecular Formula

  • C258-H412-N84-O73-S8

Molecular Formula Fragments

  • C258-H412-N84-O73-S8
  • COMPONENT

Structure Descriptors

InChI

1S/C258H412N84O72S8/c1-18-127(6)202-250(408)315-162(65-47-95-285-258(280)281)228(386)333-182-120-417-415-117-179(331-220(378)154(56-28-38-86-262)303-197(356)114-290-215(373)151(63-45-93-283-256(276)277)305-218(376)152(54-26-36-84-260)301-195(354)112-288-207(365)131(10)297-231(389)170(101-142-109-287-149-52-24-22-50-147(142)149)321-219(377)153(55-27-37-85-261)302-198(357)115-291-216(374)163(313-246(182)404)75-79-188(270)347)241(399)299-133(12)209(367)296-134(13)210(368)318-171(102-143-110-282-125-293-143)234(392)337-186-124-422-421-123-185(247(405)338-202)336-232(390)167(97-126(4)5)319-239(397)176(107-201(362)363)326-233(391)168(98-139-67-71-144(345)72-68-139)320-226(384)159(61-33-43-91-267)309-222(380)156(58-30-40-88-264)307-224(382)161(64-46-94-284-257(278)279)312-245(403)184-122-420-418-119-181(244(402)311-157(59-31-41-89-265)223(381)308-158(60-32-42-90-266)225(383)317-166(255(413)414)78-82-200(360)361)332-221(379)155(57-29-39-87-263)304-196(355)113-289-214(372)150(53-25-35-83-259)306-243(401)183(334-237(395)174(105-192(274)351)324-235(393)172(103-190(272)349)322-227(385)160(62-34-44-92-268)310-229(387)164(76-80-189(271)348)316-251(409)203(128(7)19-2)340-252(410)204(129(8)20-3)339-248(186)406)121-419-416-118-180(242(400)314-165(77-81-199(358)359)230(388)323-173(104-191(273)350)236(394)325-175(106-193(275)352)238(396)335-184)330-212(370)136(15)300-249(407)187-66-48-96-342(187)254(412)177(99-140-69-73-145(346)74-70-140)328-211(369)135(14)295-208(366)132(11)294-194(353)111-292-217(375)169(100-141-108-286-148-51-23-21-49-146(141)148)327-253(411)205(138(17)344)341-213(371)137(16)298-240(398)178(116-343)329-206(364)130(9)269/h21-24,49-52,67-74,108-110,125-138,150-187,202-205,286-287,343-346H,18-20,25-48,53-66,75-107,111-124,259-269H2,1-17H3,(H2,270,347)(H2,271,348)(H2,272,349)(H2,273,350)(H2,274,351)(H2,275,352)(H,282,293)(H,288,365)(H,289,372)(H,290,373)(H,291,374)(H,292,375)(H,294,353)(H,295,366)(H,296,367)(H,297,389)(H,298,398)(H,299,399)(H,300,407)(H,301,354)(H,302,357)(H,303,356)(H,304,355)(H,305,376)(H,306,401)(H,307,382)(H,308,381)(H,309,380)(H,310,387)(H,311,402)(H,312,403)(H,313,404)(H,314,400)(H,315,408)(H,316,409)(H,317,383)(H,318,368)(H,319,397)(H,320,384)(H,321,377)(H,322,385)(H,323,388)(H,324,393)(H,325,394)(H,326,391)(H,327,411)(H,328,369)(H,329,364)(H,330,370)(H,331,378)(H,332,379)(H,333,386)(H,334,395)(H,335,396)(H,336,390)(H,337,392)(H,338,405)(H,339,406)(H,340,410)(H,341,371)(H,358,359)(H,360,361)(H,362,363)(H,413,414)(H4,276,277,283)(H4,278,279,284)(H4,280,281,285)/t127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138+,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-,202-,203-,204-,205-/m0/s1

InChIKey

FVEFTWWOUJQUIB-ODBSTCPQSA-N

Smiles

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC(=O)N)CC(=O)N)CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc6ccc(cc6)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc7c[nH]c8c7cccc8)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)[C@@H](C)CC)[C@@H](C)CC)CCC(=O)N)CCCCN)CC(=O)N)CC(=O)N)CCCCN)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCNC(=N)N)CCCCN)CCCCN)Cc9ccc(cc9)O)CC(=O)O)CC(C)C)Cc1cnc[nH]1)C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCC(=O)N)CCCCN)Cc1c[nH]c2c1cccc2)C)CCCCN)CCCNC(=N)N)CCCCN)CCCNC(=N)N