K9-retrocyclin-1

Structural Information

Molecular Formula

C₇₄H₁₃₆N₂₈O₁₉S₆

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CN

InChI

InChI=1S/C74H136N28O19S6/c1-9-36(5)54(99-50(103)26-76)67(116)97-46(32-124)63(112)91-41(19-15-23-83-72(77)78)61(110)93-48(34-126)65(114)101-56(38(7)11-3)69(118)95-44(30-122)59(108)87-27-51(104)89-40(18-13-14-22-75)58(107)86-29-53(106)100-55(37(6)10-2)68(117)98-47(33-125)64(113)92-42(20-16-24-84-73(79)80)62(111)94-49(35-127)66(115)102-57(39(8)12-4)70(119)96-45(31-123)60(109)88-28-52(105)90-43(71(120)121)21-17-25-85-74(81)82/h36-49,54-57,122-127H,9-35,75-76H2,1-8H3,(H,86,107)(H,87,108)(H,88,109)(H,89,104)(H,90,105)(H,91,112)(H,92,113)(H,93,110)(H,94,111)(H,95,118)(H,96,119)(H,97,116)(H,98,117)(H,99,103)(H,100,106)(H,101,114)(H,102,115)(H,120,121)(H4,77,78,83)(H4,79,80,84)(H4,81,82,85)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,54-,55-,56-,57-/m0/s1

InChIKey

YANQVIGOZTXLDO-KDUUJLCWSA-N

Compound name

(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Related CIDs

• CID 25081458