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

Structural Information

Molecular Formula

C₁₀₉H₁₆₄N₃₈O₂₁S₄

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[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/C109H164N38O21S4/c110-41-9-6-22-72-90(154)131-55-87(151)132-78(49-60-17-2-1-3-18-60)96(160)146-85-58-171-170-57-84(102(166)141-79(97(161)134-72)50-61-29-35-65(148)36-30-61)145-95(159)74(24-8-11-43-112)136-93(157)77(28-16-48-129-109(123)124)138-99(163)81(52-63-33-39-67(150)40-34-63)143-104(168)86(147-100(164)82(53-64-54-130-70-21-5-4-19-68(64)70)140-89(153)69(113)20-12-44-125-105(115)116)59-172-169-56-83(101(165)139-75(26-14-46-127-107(119)120)91(155)133-71(88(114)152)25-13-45-126-106(117)118)144-94(158)73(23-7-10-42-111)135-92(156)76(27-15-47-128-108(121)122)137-98(162)80(142-103(85)167)51-62-31-37-66(149)38-32-62/h1-5,17-19,21,29-40,54,69,71-86,130,148-150H,6-16,20,22-28,41-53,55-59,110-113H2,(H2,114,152)(H,131,154)(H,132,151)(H,133,155)(H,134,161)(H,135,156)(H,136,157)(H,137,162)(H,138,163)(H,139,165)(H,140,153)(H,141,166)(H,142,167)(H,143,168)(H,144,158)(H,145,159)(H,146,160)(H,147,164)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

InChIKey

JSZUAXCDCZCHSG-FQPMSUGVSA-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-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]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 16197736