Adenoregulin

Structural Information

Molecular Formula

C₁₄₂H₂₄₂N₄₀O₄₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)CN

InChI

InChI=1S/C142H242N40O42/c1-24-74(12)113(182-133(214)94(46-32-38-58-148)170-137(218)101(67-183)177-136(217)100(61-86-63-150-88-40-26-25-39-87(86)88)176-135(216)99(60-70(4)5)167-103(185)62-149)141(222)174-93(45-31-37-57-147)132(213)172-97(49-52-109(193)194)134(215)180-110(71(6)7)139(220)153-66-106(188)166-90(42-28-34-54-144)131(212)171-95(47-50-107(189)190)129(210)163-81(19)119(200)158-83(21)121(202)169-92(44-30-36-56-146)128(209)162-80(18)117(198)156-77(15)115(196)157-82(20)120(201)168-91(43-29-35-55-145)127(208)161-78(16)116(197)155-75(13)114(195)151-65-105(187)165-89(41-27-33-53-143)126(207)160-79(17)118(199)159-84(22)122(203)175-98(59-69(2)3)125(206)152-64-104(186)154-76(14)123(204)179-111(72(8)9)140(221)178-102(68-184)138(219)173-96(48-51-108(191)192)130(211)164-85(23)124(205)181-112(73(10)11)142(223)224/h25-26,39-40,63,69-85,89-102,110-113,150,183-184H,24,27-38,41-62,64-68,143-149H2,1-23H3,(H,151,195)(H,152,206)(H,153,220)(H,154,186)(H,155,197)(H,156,198)(H,157,196)(H,158,200)(H,159,199)(H,160,207)(H,161,208)(H,162,209)(H,163,210)(H,164,211)(H,165,187)(H,166,188)(H,167,185)(H,168,201)(H,169,202)(H,170,218)(H,171,212)(H,172,213)(H,173,219)(H,174,222)(H,175,203)(H,176,216)(H,177,217)(H,178,221)(H,179,204)(H,180,215)(H,181,205)(H,182,214)(H,189,190)(H,191,192)(H,193,194)(H,223,224)/t74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-,113-/m0/s1

InChIKey

PYGMIKHWUKCELA-HODHKHPLSA-N

Compound name

(4S)-4-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130875