anaritide

More details:

• Systematic 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-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-19-(3-amino-3-oxo-propyl)-49-benzyl-34-(carboxymethyl)-31,40-bis(3-guanidinopropyl)-16-(hydroxymethyl)-10-isobutyl-22-methyl-28-[(1S)-1-methylpropyl]-37-(2-methylsulfanylethyl)-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-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

• SMILES

  [H]/N=C(\N)/NCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=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)N1)Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(=N/[H])/N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCN/C(=N/[H])/N)C(=O)N[C@@H](Cc4ccc(cc4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C)[C@@H](C)CC)CCCN/C(=N/[H])/N)CC(=O)O)CCSC

• Std. InChi

  InChI=1S/C112H175N39O35S3/c1-7-56(4)88-107(184)132-46-83(160)133-57(5)89(166)137-66(30-31-80(114)157)96(173)147-74(49-152)93(170)131-47-85(162)135-68(38-55(2)3)91(168)130-48-86(163)136-78(105(182)143-71(42-81(115)158)100(177)148-76(51-154)102(179)142-70(40-59-20-12-9-13-21-59)99(176)138-64(24-16-35-126-111(120)121)95(172)145-73(108(185)186)41-60-26-28-61(156)29-27-60)53-188-189-54-79(150-104(181)77(52-155)149-103(180)75(50-153)146-90(167)62(113)22-14-33-124-109(116)117)106(183)141-69(39-58-18-10-8-11-19-58)92(169)129-44-82(159)128-45-84(161)134-63(23-15-34-125-110(118)119)94(171)140-67(32-37-187-6)97(174)144-72(43-87(164)165)101(178)139-65(98(175)151-88)25-17-36-127-112(122)123/h8-13,18-21,26-29,55-57,62-79,88,152-156H,7,14-17,22-25,30-54,113H2,1-6H3,(H2,114,157)(H2,115,158)(H,128,159)(H,129,169)(H,130,168)(H,131,170)(H,132,184)(H,133,160)(H,134,161)(H,135,162)(H,136,163)(H,137,166)(H,138,176)(H,139,178)(H,140,171)(H,141,183)(H,142,179)(H,143,182)(H,144,174)(H,145,172)(H,146,167)(H,147,173)(H,148,177)(H,149,180)(H,150,181)(H,151,175)(H,164,165)(H,185,186)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)(H4,122,123,127)/t56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-/m0/s1

• Std. InChIKey

  STXOSWNDXOOHKN-LWECRCKRSA-N

• Cite this record

  CSID:17294213, http://www.chemspider.com/Chemical-Structure.17294213.html (accessed 19:52, Jun 16, 2024)