Myotoxin a (crotalus viridis viridis)

Structural Information

Molecular Formula

C₂₁₁H₃₂₈N₆₂O₅₄S₇

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=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)N3)CCCCN)CC4=CNC5=CC=CC=C54)CCCCN)CC6=CNC7=CC=CC=C76)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H]9CCCN9C(=O)[C@@H](NC2=O)[C@@H](C)CC)CO)CO)CC(=O)O)CC(C)C)CCCCN)CCSC)CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCC(=O)O)CCCCN)CC1=CC=CC=C1)CC1=CN=CN1)CCCCN)CCCCN)CC1=CN=CN1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(C=C1)O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O

InChI

InChI=1S/C211H328N62O54S7/c1-8-115(5)172-207(324)268-159-111-334-330-107-155(200(317)248-134(52-22-32-75-217)182(299)243-130(48-18-28-71-213)176(293)233-101-167(282)240-151(103-274)178(295)235-102-171(289)290)267-203(320)158-110-333-331-108-156(264-188(305)140(65-67-163(223)278)250-180(297)132(50-20-30-73-215)241-174(291)126(222)86-118-61-63-123(277)64-62-118)201(318)257-147(91-122-97-227-113-237-122)194(311)247-133(51-21-31-74-216)181(298)242-129(47-17-27-70-212)175(292)232-98-164(279)231-99-165(280)239-146(90-121-96-226-112-236-121)193(310)265-157(202(319)260-150(87-117-41-11-10-12-42-117)208(325)271-81-38-58-160(271)205(322)253-137(55-25-35-78-220)183(300)251-141(66-68-168(283)284)187(304)244-138(190(307)269-172)56-26-36-79-221)109-332-329-106-154(199(316)249-139(57-37-80-228-211(224)225)185(302)256-145(89-120-95-230-128-46-16-14-44-125(120)128)191(308)245-135(53-23-33-76-218)184(301)255-144(88-119-94-229-127-45-15-13-43-124(119)127)192(309)246-136(186(303)263-158)54-24-34-77-219)266-196(313)149(93-170(287)288)258-189(306)142(69-84-328-7)252-179(296)131(49-19-29-72-214)238-166(281)100-234-177(294)143(85-114(3)4)254-195(312)148(92-169(285)286)259-197(314)152(104-275)261-198(315)153(105-276)262-206(323)161-59-39-82-272(161)209(326)162-60-40-83-273(162)210(327)173(116(6)9-2)270-204(159)321/h10-16,41-46,61-64,94-97,112-116,126,129-162,172-173,229-230,274-277H,8-9,17-40,47-60,65-93,98-111,212-222H2,1-7H3,(H2,223,278)(H,226,236)(H,227,237)(H,231,279)(H,232,292)(H,233,293)(H,234,294)(H,235,295)(H,238,281)(H,239,280)(H,240,282)(H,241,291)(H,242,298)(H,243,299)(H,244,304)(H,245,308)(H,246,309)(H,247,311)(H,248,317)(H,249,316)(H,250,297)(H,251,300)(H,252,296)(H,253,322)(H,254,312)(H,255,301)(H,256,302)(H,257,318)(H,258,306)(H,259,314)(H,260,319)(H,261,315)(H,262,323)(H,263,303)(H,264,305)(H,265,310)(H,266,313)(H,267,320)(H,268,324)(H,269,307)(H,270,321)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H4,224,225,228)/t115-,116-,126-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,172-,173-/m0/s1

InChIKey

JDDHSQHJJLVQRU-DMSJQQJLSA-N

Compound name

3-[(1R,2aS,4S,5aS,8aS,10S,15aR,16S,19S,22S,25S,28S,34S,37S,40S,43R,46S,49S,52S,55S,58S,61R,66R,69S,72S,75S,84S,87R,90S,96S,99S)-66-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-15a-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-5a,34,52,58,72,75,99-heptakis(4-aminobutyl)-90-benzyl-4,8a-bis[(2S)-butan-2-yl]-46-(3-carbamimidamidopropyl)-25,40-bis(carboxymethyl)-19,22-bis(hydroxymethyl)-69,84-bis(1H-imidazol-5-ylmethyl)-49,55-bis(1H-indol-3-ylmethyl)-28-(2-methylpropyl)-37-(2-methylsulfanylethyl)-a,2,3a,5,6a,9a,11,17,17a,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67,70,73,76,79,82,85,88,91,97-tritriacontaoxo-12a,13a,19a,20a,63,64-hexathia-1a,3,4a,6,7a,10a,12,16a,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,68,71,74,77,80,83,86,89,92,98-tritriacontazahexacyclo[59.49.7.443,87.06,10.012,16.092,96]henicosahectan-2a-yl]propanoic acid

Related CIDs

• CID 90659595