Cycloviolacin y1

Structural Information

Molecular Formula

C₁₄₄H₂₀₆N₃₆O₄₈S₆

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CN

InChI

InChI=1S/C144H206N36O48S6/c1-12-68(6)114(177-142(225)117(71(9)184)174-109(196)52-149-104(191)50-145)138(221)166-88(43-75-24-17-14-18-25-75)128(211)165-92(49-113(201)202)130(213)169-95(60-229)123(206)153-53-105(192)156-83(37-38-112(199)200)125(208)178-118(72(10)185)141(224)173-100(65-234)135(218)162-87(42-74-22-15-13-16-23-74)127(210)160-84(40-66(2)3)120(203)151-57-110(197)176-116(70(8)183)140(223)172-99(64-233)136(219)163-89(45-77-31-35-80(188)36-32-77)131(214)179-119(73(11)186)143(226)180-39-21-28-101(180)137(220)155-56-108(195)159-97(62-231)133(216)168-94(59-181)132(215)170-96(61-230)124(207)154-55-107(194)158-91(47-102(146)189)129(212)164-90(46-78-51-148-82-27-20-19-26-81(78)82)122(205)150-54-106(193)157-85(41-67(4)5)126(209)171-98(63-232)134(217)161-86(44-76-29-33-79(187)34-30-76)121(204)152-58-111(198)175-115(69(7)182)139(222)167-93(144(227)228)48-103(147)190/h13-20,22-27,29-36,51,66-73,83-101,114-119,148,181-188,229-234H,12,21,28,37-50,52-65,145H2,1-11H3,(H2,146,189)(H2,147,190)(H,149,191)(H,150,205)(H,151,203)(H,152,204)(H,153,206)(H,154,207)(H,155,220)(H,156,192)(H,157,193)(H,158,194)(H,159,195)(H,160,210)(H,161,217)(H,162,218)(H,163,219)(H,164,212)(H,165,211)(H,166,221)(H,167,222)(H,168,216)(H,169,213)(H,170,215)(H,171,209)(H,172,223)(H,173,224)(H,174,196)(H,175,198)(H,176,197)(H,177,225)(H,178,208)(H,179,214)(H,199,200)(H,201,202)(H,227,228)/t68-,69+,70+,71+,72+,73+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,114-,115-,116-,117-,118-,119-/m0/s1

InChIKey

IELGUXASIUBUIT-KBBSARFISA-N

Compound name

(4S)-4-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[2-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 49769493