Nh2-arg-trp-cys(x2)-tyr-arg-lys-cys(x1)-tyr-lys-gly-phe-cys(x1)-tyr-arg-lys-cys(x2)-arg-nh2

Structural Information

Molecular Formula

C₁₀₃H₁₅₂N₃₄O₂₀S₄

SMILES

C1[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)CCCCN)CC8=CC=C(C=C8)O

InChI

InChI=1S/C103H152N34O20S4/c104-39-9-6-21-69-86(144)122-52-83(141)123-74(46-57-16-2-1-3-17-57)91(149)136-81-55-160-159-54-80(97(155)131-75(92(150)125-69)47-58-27-33-62(138)34-28-58)135-90(148)71(23-8-11-41-106)127-88(146)73(26-15-45-120-103(115)116)129-94(152)77(49-60-31-37-64(140)38-32-60)133-99(157)82(137-95(153)78(50-61-51-121-67-20-5-4-18-65(61)67)130-85(143)66(107)19-12-42-117-100(109)110)56-161-158-53-79(96(154)124-68(84(108)142)24-13-43-118-101(111)112)134-89(147)70(22-7-10-40-105)126-87(145)72(25-14-44-119-102(113)114)128-93(151)76(132-98(81)156)48-59-29-35-63(139)36-30-59/h1-5,16-18,20,27-38,51,66,68-82,121,138-140H,6-15,19,21-26,39-50,52-56,104-107H2,(H2,108,142)(H,122,144)(H,123,141)(H,124,154)(H,125,150)(H,126,145)(H,127,146)(H,128,151)(H,129,152)(H,130,143)(H,131,155)(H,132,156)(H,133,157)(H,134,147)(H,135,148)(H,136,149)(H,137,153)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t66-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

InChIKey

SMZHYSWFUWSUJJ-LFASIDCTSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,21,39-tris(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-33-benzyl-7,24-bis(3-carbamimidamidopropyl)-10,27,42-tris[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide

Related CIDs

• CID 16197735