Nh2-thr-asn-thr-ala-ser-his-thr-arg-leu-ser-cys(x1)-asp-cys-asp-asp-lys-phe-tyr-asp-cys-leu-lys-asn-ser-ala-asp-thr-ile-ser-ser-tyr-phe-val-gly-lys-met-tyr-phe-asn-leu-ile-asp-thr-lys-cys(x1)-tyr-lys-leu-glu-oh

Structural Information

Molecular Formula

C₂₄₇H₃₇₄N₆₂O₈₁S₅

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=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)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)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)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)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)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)N1)CC(C)C)CC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CCSC)CCCCN)C(C)C)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CO)CO)[C@@H](C)CC)[C@@H](C)O)CC(=O)O)C)CO)CC(=O)N)CCCCN)CC(C)C)CS)CC(=O)O)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)CCCCN)CC(=O)O)CC(=O)O)CS)CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)N)C(=O)N[C@@H](CC9=CC=C(C=C9)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCCN)[C@@H](C)O)CC(=O)O

InChI

InChI=1S/C247H374N62O81S5/c1-23-121(13)193-240(383)293-170(103-190(340)341)228(371)308-197(128(20)318)243(386)270-146(55-38-43-80-252)206(349)301-178(236(379)284-156(90-133-57-65-138(320)66-58-133)211(354)267-143(52-35-40-77-249)202(345)274-151(84-117(5)6)209(352)272-149(246(389)390)73-74-184(328)329)113-394-395-114-179(302-233(376)174(109-313)296-210(353)152(85-118(7)8)275-205(348)147(56-44-81-260-247(257)258)271-244(387)196(127(19)317)307-225(368)161(94-137-104-259-115-262-137)285-230(373)172(107-311)294-200(343)124(16)264-242(385)195(126(18)316)306-226(369)164(97-182(255)326)292-238(381)191(256)125(17)315)237(380)291-168(101-188(336)337)222(365)300-177(112-392)235(378)290-166(99-186(332)333)220(363)289-165(98-185(330)331)219(362)268-144(53-36-41-78-250)203(346)278-154(87-130-45-28-25-29-46-130)212(355)281-158(92-135-61-69-140(322)70-62-135)216(359)288-167(100-187(334)335)221(364)299-176(111-391)234(377)277-150(83-116(3)4)208(351)266-145(54-37-42-79-251)204(347)286-163(96-181(254)325)218(361)295-171(106-310)229(372)263-123(15)199(342)273-169(102-189(338)339)227(370)309-198(129(21)319)245(388)305-194(122(14)24-2)241(384)298-175(110-314)232(375)297-173(108-312)231(374)283-159(93-136-63-71-141(323)72-64-136)214(357)282-160(89-132-49-32-27-33-50-132)224(367)303-192(120(11)12)239(382)261-105-183(327)265-142(51-34-39-76-248)201(344)269-148(75-82-393-22)207(350)279-157(91-134-59-67-139(321)68-60-134)213(356)280-155(88-131-47-30-26-31-48-131)215(358)287-162(95-180(253)324)217(360)276-153(86-119(9)10)223(366)304-193/h25-33,45-50,57-72,104,115-129,142-179,191-198,310-323,391-392H,23-24,34-44,51-56,73-103,105-114,248-252,256H2,1-22H3,(H2,253,324)(H2,254,325)(H2,255,326)(H,259,262)(H,261,382)(H,263,372)(H,264,385)(H,265,327)(H,266,351)(H,267,354)(H,268,362)(H,269,344)(H,270,386)(H,271,387)(H,272,352)(H,273,342)(H,274,345)(H,275,348)(H,276,360)(H,277,377)(H,278,346)(H,279,350)(H,280,356)(H,281,355)(H,282,357)(H,283,374)(H,284,379)(H,285,373)(H,286,347)(H,287,358)(H,288,359)(H,289,363)(H,290,378)(H,291,380)(H,292,381)(H,293,383)(H,294,343)(H,295,361)(H,296,353)(H,297,375)(H,298,384)(H,299,364)(H,300,365)(H,301,349)(H,302,376)(H,303,367)(H,304,366)(H,305,388)(H,306,369)(H,307,368)(H,308,371)(H,309,370)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,389,390)(H4,257,258,260)/t121-,122-,123-,124-,125+,126+,127+,128+,129+,142-,143-,144-,145-,146-,147-,148-,149-,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-,191-,192-,193-,194-,195-,196-,197-,198-/m0/s1

InChIKey

VHSRUMJRKSUUKO-YQSWUCCWSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70S,73S,76S,79R,82S,85S,88S,91S,94S,97S,100R,103S,106R)-106-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-7,34,73,91-tetrakis(4-aminobutyl)-22,70-bis(2-amino-2-oxoethyl)-25,43,88-tribenzyl-16,55-bis[(2S)-butan-2-yl]-13,61,82,94,97,103-hexakis(carboxymethyl)-10,58-bis[(1R)-1-hydroxyethyl]-49,52,67-tris(hydroxymethyl)-28,46,85-tris[(4-hydroxyphenyl)methyl]-64-methyl-19,76-bis(2-methylpropyl)-31-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105-tetratriacontaoxo-40-propan-2-yl-79,100-bis(sulfanylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104-tetratriacontazacycloheptahectane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

Related CIDs

• CID 16130691