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Substance Name: Echistatin
RN: 129038-42-2
InChIKey: XLBBKEHLEPNMMF-SSUNCQRMSA-N

Molecular Formula

  • Unspecified

Molecular Weight

  • 5425.1611
 
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Names and Synonyms

  • Echistatin

Registry Numbers

CAS Registry Number

  • 129038-42-2

Other Registry Number

  • 193024-09-8

System Generated Number

  • 0129038422

Structure Descriptors

InChI

1S/C217H349N71O74S9/c1-11-102(4)166(282-210(358)167(105(7)290)281-155(299)88-241-175(323)122(53-56-159(304)305)257-180(328)116(37-17-22-61-220)253-187(335)125(73-101(2)3)261-188(336)126(74-108-33-13-12-14-34-108)262-181(329)118(39-19-24-63-222)255-198(346)139(93-364)275-191(339)130(78-151(225)295)265-182(330)120(42-27-66-238-216(231)232)256-199(347)140(94-365)276-203(351)142(96-367)277-205(353)147-45-30-69-286(147)157(301)90-244-177(325)137(91-289)272-184(332)123(54-57-160(306)307)258-197(345)138(92-363)273-172(320)112(223)52-55-158(302)303)208(356)278-143(97-368)200(348)254-117(38-18-23-62-221)179(327)252-119(41-26-65-237-215(229)230)178(326)246-103(5)170(318)250-114(40-25-64-236-214(227)228)173(321)240-87-154(298)249-131(80-161(308)309)192(340)267-132(81-162(310)311)193(341)259-124(58-72-371-10)185(333)266-133(82-163(312)313)195(343)268-134(83-164(314)315)194(342)263-127(75-109-48-50-111(293)51-49-109)189(337)274-141(95-366)201(349)264-129(77-150(224)294)176(324)242-86-153(297)248-115(36-16-21-60-219)186(334)283-168(106(8)291)209(357)279-144(98-369)202(350)269-135(84-165(316)317)196(344)280-145(99-370)212(360)288-71-32-46-148(288)206(354)260-121(43-28-67-239-217(233)234)183(331)271-136(79-152(226)296)211(359)287-70-31-47-149(287)207(355)270-128(76-110-85-235-100-245-110)190(338)251-113(35-15-20-59-218)174(322)243-89-156(300)285-68-29-44-146(285)204(352)247-104(6)171(319)284-169(107(9)292)213(361)362/h12-14,33-34,48-51,85,100-107,112-149,166-169,289-293,363-370H,11,15-32,35-47,52-84,86-99,218-223H2,1-10H3,(H2,224,294)(H2,225,295)(H2,226,296)(H,235,245)(H,240,321)(H,241,323)(H,242,324)(H,243,322)(H,244,325)(H,246,326)(H,247,352)(H,248,297)(H,249,298)(H,250,318)(H,251,338)(H,252,327)(H,253,335)(H,254,348)(H,255,346)(H,256,347)(H,257,328)(H,258,345)(H,259,341)(H,260,354)(H,261,336)(H,262,329)(H,263,342)(H,264,349)(H,265,330)(H,266,333)(H,267,340)(H,268,343)(H,269,350)(H,270,355)(H,271,331)(H,272,332)(H,273,320)(H,274,337)(H,275,339)(H,276,351)(H,277,353)(H,278,356)(H,279,357)(H,280,344)(H,281,299)(H,282,358)(H,283,334)(H,284,319)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,361,362)(H4,227,228,236)(H4,229,230,237)(H4,231,232,238)(H4,233,234,239)/t102-,103-,104-,105+,106+,107+,112-,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-,166-,167-,168-,169-/m0/s1

InChIKey

XLBBKEHLEPNMMF-SSUNCQRMSA-N

Smiles

[H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(=N/[H])/N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(=N/[H])/N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN/C(=N/[H])/N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)N