D-y-q-v-s-s-p-i-y(oso3)-d-i-n-y(oso3)-y-t-s-e-g-a-g-k-biotin

Structural Information

Molecular Formula

C₁₁₆H₁₆₆N₂₆O₄₆S₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C(=O)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C116H166N26O46S3/c1-9-56(5)93(138-106(169)77(48-91(158)159)130-103(166)74(45-63-26-34-67(35-27-63)188-191(184,185)186)131-112(175)94(57(6)10-2)139-109(172)82-17-15-41-142(82)114(177)80(53-145)135-108(171)79(52-144)133-110(173)92(55(3)4)137-100(163)70(36-38-84(118)149)126-101(164)72(42-60-20-28-64(147)29-21-60)127-98(161)68(117)46-90(156)157)111(174)132-76(47-85(119)150)104(167)128-73(44-62-24-32-66(33-25-62)187-190(181,182)183)102(165)129-75(43-61-22-30-65(148)31-23-61)105(168)140-95(59(8)146)113(176)134-78(51-143)107(170)125-69(37-39-89(154)155)99(162)122-49-87(152)123-58(7)97(160)121-50-88(153)124-71(115(178)179)16-13-14-40-120-86(151)19-12-11-18-83-96-81(54-189-83)136-116(180)141-96/h20-35,55-59,68-83,92-96,143-148H,9-19,36-54,117H2,1-8H3,(H2,118,149)(H2,119,150)(H,120,151)(H,121,160)(H,122,162)(H,123,152)(H,124,153)(H,125,170)(H,126,164)(H,127,161)(H,128,167)(H,129,165)(H,130,166)(H,131,175)(H,132,174)(H,133,173)(H,134,176)(H,135,171)(H,137,163)(H,138,169)(H,139,172)(H,140,168)(H,154,155)(H,156,157)(H,158,159)(H,178,179)(H2,136,141,180)(H,181,182,183)(H,184,185,186)/t56-,57-,58-,59+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81?,82-,83?,92-,93-,94-,95-,96?/m0/s1

InChIKey

HNCFNJCZRXLEKX-AOWMGCDUSA-N

Compound name

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid

Related CIDs

• CID 16130468