Setcreasea purpurea lectin

Structural Information

Molecular Formula

C₁₀₁H₁₆₄N₃₂O₃₅S₄

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)N)O

InChI

InChI=1S/C101H164N32O35S4/c1-45(2)29-57(123-96(163)78(47(5)6)130-82(149)53(103)32-71(105)139)83(150)110-36-74(142)116-54(16-12-26-109-101(107)108)85(152)122-60(34-77(145)146)87(154)115-49(8)80(147)121-59(31-51-19-21-52(137)22-20-51)89(156)126-64(41-169)84(151)111-37-76(144)118-62(39-134)90(157)119-55(23-24-70(104)138)86(153)124-61(33-72(106)140)98(165)132-27-13-17-68(132)94(161)112-35-73(141)114-48(7)81(148)131-79(50(9)136)97(164)129-67(44-172)99(166)133-28-14-18-69(133)95(162)113-38-75(143)117-58(30-46(3)4)88(155)127-66(43-171)93(160)128-65(42-170)92(159)125-63(40-135)91(158)120-56(100(167)168)15-10-11-25-102/h19-22,45-50,53-69,78-79,134-137,169-172H,10-18,23-44,102-103H2,1-9H3,(H2,104,138)(H2,105,139)(H2,106,140)(H,110,150)(H,111,151)(H,112,161)(H,113,162)(H,114,141)(H,115,154)(H,116,142)(H,117,143)(H,118,144)(H,119,157)(H,120,158)(H,121,147)(H,122,152)(H,123,163)(H,124,153)(H,125,159)(H,126,156)(H,127,155)(H,128,160)(H,129,164)(H,130,149)(H,131,148)(H,145,146)(H,167,168)(H4,107,108,109)/t48-,49-,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,78-,79-/m0/s1

InChIKey

XQMOVMIRHVDTOJ-IAAFGXNYSA-N

Compound name

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

Related CIDs

• CID 71588547