H-thr-leu-trp-cys(x1)-gly-his-gly-asn-lys-ser-ser-gly-pro-asn-glu-leu-gly-arg-phe-lys-his-thr-asp-ala-ser-cys(x1)-arg-thr-his-asp-oh

Structural Information

Molecular Formula

C₁₃₈H₂₀₉N₄₇O₄₅S₂

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=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)NCC(=O)N2CCC[C@H]2C(=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(=O)O)[C@@H](C)O)CC3=CN=CN3)CCCCN)CC4=CC=CC=C4)CCCNC(=N)N)CC(C)C)CCC(=O)O)CC(=O)N)CO)CO)CCCCN)CC(=O)N)CC5=CN=CN5)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC8=CN=CN8)C(=O)N[C@@H](CC(=O)O)C(=O)O)CO

InChI

InChI=1S/C138H209N47O45S2/c1-64(2)37-82-112(205)154-52-101(194)162-77(27-18-34-151-137(144)145)116(209)170-84(39-70-21-10-9-11-22-70)123(216)165-78(25-14-16-32-139)117(210)172-88(43-74-51-150-63-160-74)128(221)184-110(69(8)191)135(228)176-91(46-106(200)201)121(214)161-66(5)111(204)178-94(57-187)130(223)182-97(131(224)167-80(28-19-35-152-138(146)147)120(213)183-109(68(7)190)134(227)175-87(42-73-50-149-62-159-73)125(218)177-92(136(229)230)47-107(202)203)60-232-231-59-96(181-124(217)85(40-71-48-153-76-24-13-12-23-75(71)76)171-122(215)83(38-65(3)4)174-133(226)108(143)67(6)189)115(208)156-54-102(195)163-86(41-72-49-148-61-158-72)113(206)155-53-103(196)164-89(44-99(141)192)126(219)166-79(26-15-17-33-140)118(211)180-95(58-188)129(222)179-93(56-186)114(207)157-55-104(197)185-36-20-29-98(185)132(225)173-90(45-100(142)193)127(220)168-81(119(212)169-82)30-31-105(198)199/h9-13,21-24,48-51,61-69,77-98,108-110,153,186-191H,14-20,25-47,52-60,139-140,143H2,1-8H3,(H2,141,192)(H2,142,193)(H,148,158)(H,149,159)(H,150,160)(H,154,205)(H,155,206)(H,156,208)(H,157,207)(H,161,214)(H,162,194)(H,163,195)(H,164,196)(H,165,216)(H,166,219)(H,167,224)(H,168,220)(H,169,212)(H,170,209)(H,171,215)(H,172,210)(H,173,225)(H,174,226)(H,175,227)(H,176,228)(H,177,218)(H,178,204)(H,179,222)(H,180,211)(H,181,217)(H,182,223)(H,183,213)(H,184,221)(H,198,199)(H,200,201)(H,202,203)(H,229,230)(H4,144,145,151)(H4,146,147,152)/t66-,67+,68+,69+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,108-,109-,110-/m0/s1

InChIKey

MAYBQFUCYWOUDE-VOWGBJJFSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(6S,9S,12S,15S,21S,27R,32R,35S,38S,41S,44S,47S,50S,53S,56S,62S,65S,68S,71S)-12,50-bis(4-aminobutyl)-27-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-15,68-bis(2-amino-2-oxoethyl)-53-benzyl-56-(3-carbamimidamidopropyl)-65-(2-carboxyethyl)-41-(carboxymethyl)-44-[(1R)-1-hydroxyethyl]-6,9,35-tris(hydroxymethyl)-21,47-bis(1H-imidazol-5-ylmethyl)-38-methyl-62-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34,37,40,43,46,49,52,55,58,61,64,67,70-docosaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33,36,39,42,45,48,51,54,57,60,63,66,69-docosazabicyclo[69.3.0]tetraheptacontane-32-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

Related CIDs

• CID 16130699