Dentonin

Structural Information

Molecular Formula

C₁₀₇H₁₆₀N₃₀O₄₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)O)N

InChI

InChI=1S/C107H160N30O42/c1-6-51(4)86(135-99(171)67(43-83(155)156)128-96(168)63(39-75(111)143)127-97(169)65(41-81(151)152)121-78(146)46-116-87(159)55(23-15-33-115-107(113)114)122-92(164)58(28-31-79(147)148)124-91(163)57(26-29-73(109)141)125-93(165)60(36-50(2)3)126-98(170)66(42-82(153)154)131-102(174)85(112)52(5)140)103(175)134-70(49-139)105(177)137-35-17-25-72(137)101(173)130-62(38-54-20-11-8-12-21-54)95(167)133-69(48-138)89(161)118-47-77(145)120-64(40-80(149)150)88(160)117-45-76(144)119-59(27-30-74(110)142)104(176)136-34-16-24-71(136)100(172)129-61(37-53-18-9-7-10-19-53)94(166)123-56(22-13-14-32-108)90(162)132-68(106(178)179)44-84(157)158/h7-12,18-21,50-52,55-72,85-86,138-140H,6,13-17,22-49,108,112H2,1-5H3,(H2,109,141)(H2,110,142)(H2,111,143)(H,116,159)(H,117,160)(H,118,161)(H,119,144)(H,120,145)(H,121,146)(H,122,164)(H,123,166)(H,124,163)(H,125,165)(H,126,170)(H,127,169)(H,128,168)(H,129,172)(H,130,173)(H,131,174)(H,132,162)(H,133,167)(H,134,175)(H,135,171)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,178,179)(H4,113,114,115)/t51-,52?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,85-,86-/m0/s1

InChIKey

PRFOXOFIVVOCCT-GRDAUCDVSA-N

Compound name

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanedioic acid

Related CIDs

• CID 145722058