Auriculin b

Structural Information

Molecular Formula

C₁₁₃H₁₇₇N₃₉O₃₅S₂

SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)[C@@H](C)CC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C

InChI

InChI=1S/C113H177N39O35S2/c1-8-56(5)88-107(184)133-46-83(161)134-58(7)90(167)138-67(32-33-80(115)158)96(173)147-74(49-153)94(171)132-47-85(163)136-68(38-55(3)4)92(169)131-48-86(164)137-78(105(182)143-71(42-81(116)159)100(177)148-76(51-155)102(179)142-70(40-60-22-14-11-15-23-60)99(176)139-65(26-18-36-127-112(121)122)95(172)145-73(109(186)187)41-61-28-30-62(157)31-29-61)53-188-189-54-79(150-104(181)77(52-156)149-103(180)75(50-154)146-91(168)63(114)24-16-34-125-110(117)118)106(183)141-69(39-59-20-12-10-13-21-59)93(170)130-44-82(160)129-45-84(162)135-64(25-17-35-126-111(119)120)97(174)152-89(57(6)9-2)108(185)144-72(43-87(165)166)101(178)140-66(98(175)151-88)27-19-37-128-113(123)124/h10-15,20-23,28-31,55-58,63-79,88-89,153-157H,8-9,16-19,24-27,32-54,114H2,1-7H3,(H2,115,158)(H2,116,159)(H,129,160)(H,130,170)(H,131,169)(H,132,171)(H,133,184)(H,134,161)(H,135,162)(H,136,163)(H,137,164)(H,138,167)(H,139,176)(H,140,178)(H,141,183)(H,142,179)(H,143,182)(H,144,185)(H,145,172)(H,146,168)(H,147,173)(H,148,177)(H,149,180)(H,150,181)(H,151,175)(H,152,174)(H,165,166)(H,186,187)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)(H4,123,124,128)/t56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-,89-/m0/s1

InChIKey

ASJKJMQNGMTJDL-PSTTWCJQSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-19-(3-amino-3-oxopropyl)-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 16138068