Asbnp.1

Structural Information

Molecular Formula

C₁₈₉H₃₁₂N₅₈O₅₃S₄

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](C(=O)NCC(=O)N[C@H](C(=O)NCC(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCCN)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(C)C)C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)N9CCC[C@H]9C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)O)CC(C)C)CO)CO)CO)CO

InChI

InChI=1S/C189H312N58O53S4/c1-15-103(11)149-177(290)234-127(94-253)167(280)233-126(93-252)166(279)232-125(92-251)165(278)231-124(91-250)156(269)211-85-142(258)215-118(77-99(3)4)153(266)208-87-144(260)217-129(168(281)219-108(41-20-24-60-190)151(264)206-83-140(256)213-109(42-21-25-61-191)158(271)229-122(80-106-82-202-98-212-106)181(294)241-68-32-49-132(241)172(285)230-121(78-100(5)6)180(293)247-74-38-55-138(247)184(297)243-70-34-50-133(243)171(284)226-117(47-30-66-205-189(200)201)179(292)246-73-37-54-137(246)183(296)244-71-35-51-134(244)173(286)235-128(95-254)182(295)242-69-33-52-135(242)175(288)239-150(104(12)16-2)185(298)245-72-36-53-136(245)174(287)237-148(102(9)10)186(299)300)96-303-304-97-130(218-145(261)88-210-155(268)123(90-249)216-143(259)86-207-152(265)114(56-57-139(195)255)225-176(289)147(101(7)8)236-163(276)116(59-76-302-14)223-160(273)112(44-23-27-63-193)224-170(283)131-48-31-67-240(131)178(291)107(194)89-248)169(282)227-119(79-105-39-18-17-19-40-105)154(267)209-84-141(257)214-110(45-28-64-203-187(196)197)157(270)220-111(43-22-26-62-192)159(272)222-115(58-75-301-13)161(274)228-120(81-146(262)263)164(277)221-113(162(275)238-149)46-29-65-204-188(198)199/h17-19,39-40,82,98-104,107-138,147-150,248-254H,15-16,20-38,41-81,83-97,190-194H2,1-14H3,(H2,195,255)(H,202,212)(H,206,264)(H,207,265)(H,208,266)(H,209,267)(H,210,268)(H,211,269)(H,213,256)(H,214,257)(H,215,258)(H,216,259)(H,217,260)(H,218,261)(H,219,281)(H,220,270)(H,221,277)(H,222,272)(H,223,273)(H,224,283)(H,225,289)(H,226,284)(H,227,282)(H,228,274)(H,229,271)(H,230,285)(H,231,278)(H,232,279)(H,233,280)(H,234,290)(H,235,286)(H,236,276)(H,237,287)(H,238,275)(H,239,288)(H,262,263)(H,299,300)(H4,196,197,203)(H4,198,199,204)(H4,200,201,205)/t103-,104-,107-,108-,109-,110-,111-,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-,147-,148-,149-,150-/m0/s1

InChIKey

IRRLKLXYIZBPPF-YTGPIHSWSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(4R,10S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,49S,52R)-52-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-40-(4-aminobutyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,43-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,19,22,25-tetrakis(hydroxymethyl)-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

Related CIDs

• CID 145722011