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Substance Name: omega-Agatoxin IA
RN: 124758-89-0
InChIKey: GQYGSIZXLCDLKA-SOVGAOJPSA-N

Molecular Formula

  • C328-H490-N94-O89-S10

Molecular Weight

  • 7494.708
 
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Names and Synonyms

Results Name

  • omega-Agatoxin IA

Systematic Name

  • omega-Agatoxin IA (Agelenopsis aperta venom reduced)

Registry Numbers

CAS Registry Number

  • 124758-89-0

System Generated Number

  • 0124758890

Structure Descriptors

InChI

1S/C328H490N94O89S10/c1-19-167(10)264(320(504)417-268(174(17)428)321(505)384-205(77-41-50-105-337)283(467)386-214(114-164(4)5)292(476)393-223(125-184-139-346-161-363-184)298(482)411-241(158-520)326(510)420-109-55-82-245(420)317(501)400-226(128-248(340)431)300(484)377-200(72-36-45-100-332)279(463)365-169(12)271(455)374-208(89-93-257(441)442)288(472)389-217(119-178-133-350-193-65-29-24-60-188(178)193)276(460)356-143-252(435)370-213(113-163(2)3)291(475)397-228(130-261(449)450)301(485)385-212(269(341)453)118-177-132-349-192-64-28-23-59-187(177)192)413-312(496)239(156-518)409-322(506)266(172(15)426)415-304(488)224(126-185-140-347-162-364-185)392-282(466)201(73-37-46-101-333)376-290(474)211(96-112-521-18)369-250(433)141-354-273(457)197(69-33-42-97-329)375-287(471)209(90-94-258(443)444)383-309(493)236(153-515)408-323(507)267(173(16)427)416-313(497)238(155-517)406-315(499)243-80-52-107-418(243)255(438)147-360-274(458)207(88-92-256(439)440)368-251(434)146-359-318(502)265(171(14)425)414-303(487)216(116-175-57-21-20-22-58-175)388-297(481)222(124-183-138-345-160-362-183)395-295(479)219(121-180-135-352-195-67-31-26-62-190(180)195)391-281(465)202(74-38-47-102-334)378-293(477)220(122-181-136-353-196-68-32-27-63-191(181)196)399-316(500)244-81-54-108-419(244)325(509)240(157-519)410-286(470)206(78-51-106-348-328(342)343)381-307(491)233(150-512)403-284(468)203(75-39-48-103-335)379-296(480)221(123-182-137-344-159-361-182)394-294(478)218(120-179-134-351-194-66-30-25-61-189(179)194)390-280(464)198(70-34-43-98-330)367-249(432)142-355-275(459)215(117-176-84-86-186(429)87-85-176)387-310(494)235(152-514)404-285(469)204(76-40-49-104-336)380-308(492)234(151-513)405-302(486)229(131-262(451)452)398-305(489)232(149-424)402-289(473)210(91-95-259(445)446)382-299(483)225(127-247(339)430)371-253(436)144-357-277(461)227(129-260(447)448)396-311(495)237(154-516)407-319(503)263(166(8)9)412-306(490)231(148-423)372-254(437)145-358-314(498)242-79-53-110-421(242)327(511)246-83-56-111-422(246)324(508)230(115-165(6)7)401-272(456)170(13)366-278(462)199(71-35-44-99-331)373-270(454)168(11)338/h20-32,57-68,84-87,132-140,159-174,197-246,263-268,349-353,423-429,512-520H,19,33-56,69-83,88-131,141-158,329-338H2,1-18H3,(H2,339,430)(H2,340,431)(H2,341,453)(H,344,361)(H,345,362)(H,346,363)(H,347,364)(H,354,457)(H,355,459)(H,356,460)(H,357,461)(H,358,498)(H,359,502)(H,360,458)(H,365,463)(H,366,462)(H,367,432)(H,368,434)(H,369,433)(H,370,435)(H,371,436)(H,372,437)(H,373,454)(H,374,455)(H,375,471)(H,376,474)(H,377,484)(H,378,477)(H,379,480)(H,380,492)(H,381,491)(H,382,483)(H,383,493)(H,384,505)(H,385,485)(H,386,467)(H,387,494)(H,388,481)(H,389,472)(H,390,464)(H,391,465)(H,392,466)(H,393,476)(H,394,478)(H,395,479)(H,396,495)(H,397,475)(H,398,489)(H,399,500)(H,400,501)(H,401,456)(H,402,473)(H,403,468)(H,404,469)(H,405,486)(H,406,499)(H,407,503)(H,408,507)(H,409,506)(H,410,470)(H,411,482)(H,412,490)(H,413,496)(H,414,487)(H,415,488)(H,416,497)(H,417,504)(H,439,440)(H,441,442)(H,443,444)(H,445,446)(H,447,448)(H,449,450)(H,451,452)(H4,342,343,348)/t167-,168-,169-,170-,171+,172+,173+,174+,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-,240-,241-,242-,243-,244-,245-,246-,263-,264-,265-,266-,267-,268-/m0/s1

InChIKey

GQYGSIZXLCDLKA-SOVGAOJPSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc7c[nH]c8ccccc78)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc%10cnc[nH]%10)NC(=O)[C@H](Cc%11c[nH]c%12ccccc%11%12)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc%13ccc(O)cc%13)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]%14CCCN%14C(=O)[C@@H]%15CCCN%15C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc%16cnc[nH]%16)C(=O)N[C@@H](CS)C(=O)N%17CCC[C@H]%17C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc%18c[nH]c%19ccccc%18%19)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc%20c[nH]c%21ccccc%20%21)C(=O)N