Echistatin beta

Structural Information

Molecular Formula

C₂₁₈H₃₄₃N₇₁O₇₄S₈

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@H]4C(=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)NCC(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3)[C@@H](C)O)CCCCN)CC(=O)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](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCCN)CCCNC(=N)N)C)CCCNC(=N)N)CC(=O)O)CC(=O)O)CC(C)C)CC(=O)O)CC(=O)O)CC6=CC=C(C=C6)O)C(=O)N4)CO)CCC(=O)O)NC(=O)[C@H](CCC(=O)O)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)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CCC(=O)O)CCCCN)CC(C)C)CC7=CC=CC=C7)CCCCN)CC(=O)N)CCCNC(=N)N)CC(=O)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O

InChI

InChI=1S/C218H343N71O74S8/c1-12-103(6)167-209(357)279-144-97-370-371-99-146(213(361)289-71-33-47-149(289)207(355)260-122(44-29-67-240-218(234)235)184(332)272-137(79-153(227)297)212(360)288-70-32-48-150(288)208(356)271-129(76-111-85-236-100-246-111)191(339)252-114(36-16-21-59-219)175(323)244-89-157(301)286-68-30-45-147(286)205(353)248-105(8)172(320)285-170(108(11)293)214(362)363)281-197(345)136(84-166(317)318)270-203(351)145-98-369-366-94-141-200(348)257-121(43-28-66-239-217(232)233)183(331)266-131(78-152(226)296)192(340)276-140(199(347)256-119(40-20-25-63-223)182(330)263-127(74-109-34-14-13-15-35-109)189(337)261-125(72-101(2)3)187(335)254-117(38-18-23-61-221)181(329)258-123(54-57-160(305)306)176(324)242-88-156(300)282-168(106(9)291)211(359)283-167)93-365-364-92-139(274-173(321)113(224)53-56-159(303)304)198(346)259-124(55-58-161(307)308)185(333)273-138(91-290)178(326)245-90-158(302)287-69-31-46-148(287)206(354)278-143(204(352)277-141)96-368-367-95-142(202(350)265-130(77-151(225)295)177(325)243-86-154(298)249-116(37-17-22-60-220)186(334)284-169(107(10)292)210(358)280-145)275-190(338)128(75-110-49-51-112(294)52-50-110)264-195(343)134(82-164(313)314)269-196(344)135(83-165(315)316)267-188(336)126(73-102(4)5)262-194(342)133(81-163(311)312)268-193(341)132(80-162(309)310)250-155(299)87-241-174(322)115(41-26-64-237-215(228)229)251-171(319)104(7)247-179(327)120(42-27-65-238-216(230)231)253-180(328)118(255-201(144)349)39-19-24-62-222/h13-15,34-35,49-52,85,100-108,113-150,167-170,290-294H,12,16-33,36-48,53-84,86-99,219-224H2,1-11H3,(H2,225,295)(H2,226,296)(H2,227,297)(H,236,246)(H,241,322)(H,242,324)(H,243,325)(H,244,323)(H,245,326)(H,247,327)(H,248,353)(H,249,298)(H,250,299)(H,251,319)(H,252,339)(H,253,328)(H,254,335)(H,255,349)(H,256,347)(H,257,348)(H,258,329)(H,259,346)(H,260,355)(H,261,337)(H,262,342)(H,263,330)(H,264,343)(H,265,350)(H,266,331)(H,267,336)(H,268,341)(H,269,344)(H,270,351)(H,271,356)(H,272,332)(H,273,333)(H,274,321)(H,275,338)(H,276,340)(H,277,352)(H,278,354)(H,279,357)(H,280,358)(H,281,345)(H,282,300)(H,283,359)(H,284,334)(H,285,320)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,362,363)(H4,228,229,237)(H4,230,231,238)(H4,232,233,239)(H4,234,235,240)/t103-,104-,105-,106+,107+,108+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,167-,168-,169-,170-/m0/s1

InChIKey

XTQKHDSOHXHFBR-WONZOVATSA-N

Compound name

(4S)-5-[[(1R,4aS,6R,7aS,9R,12S,12aS,15aR,21S,24S,26aS,27R,29aS,32R,35S,38S,41S,44S,47S,53S,56S,59R,62S,65S,68S,71S,77S,80S,83S,86S,89S,92S,95R,98S)-15a-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4a,35,44,62-tetrakis(4-aminobutyl)-26a,98-bis(2-amino-2-oxoethyl)-38-benzyl-56-[(2S)-butan-2-yl]-29a,65,71-tris(3-carbamimidamidopropyl)-24,47-bis(2-carboxyethyl)-12a,77,80,86,89-pentakis(carboxymethyl)-7a,53-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-92-[(4-hydroxyphenyl)methyl]-68-methyl-41,83-bis(2-methylpropyl)-2a,5a,8,8a,10a,11,13a,17,20,23,25a,26,28a,31a,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-heptatriacontaoxo-3,4,17a,18a,21a,22a,29,30-octathia-a,3a,6a,7,9a,10,11a,14a,16,19,22,24a,25,27a,30a,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-heptatriacontazapentacyclo[57.50.10.86,32.49,95.012,16]hentriacontahectan-27-yl]amino]-4-amino-5-oxopentanoic acid

Related CIDs

• CID 56842039