.theta.-defensin

Structural Information

Molecular Formula

C₇₄H₁₃₀N₃₀O₁₉S₆

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N3)CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)NC(=O)[C@@H](NC2=O)CCCNC(=N)N)[C@@H](C)CC

InChI

InChI=1S/C74H130N30O19S6/c1-9-35(5)53(101-49(105)25-75)66(118)99-45-31-126-125-30-44(59(111)90-27-51(107)92-42(70(122)123)20-16-24-87-74(82)83)98-69(121)56(38(8)12-4)104-65(117)48-34-129-128-33-47(95-60(112)40(93-62(45)114)18-14-22-85-72(78)79)64(116)103-55(37(7)11-3)68(120)97-43-29-124-127-32-46(63(115)94-41(61(113)96-48)19-15-23-86-73(80)81)100-67(119)54(36(6)10-2)102-52(108)28-88-57(109)39(17-13-21-84-71(76)77)91-50(106)26-89-58(43)110/h35-48,53-56H,9-34,75H2,1-8H3,(H,88,109)(H,89,110)(H,90,111)(H,91,106)(H,92,107)(H,93,114)(H,94,115)(H,95,112)(H,96,113)(H,97,120)(H,98,121)(H,99,118)(H,100,119)(H,101,105)(H,102,108)(H,103,116)(H,104,117)(H,122,123)(H4,76,77,84)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,53-,54-,55-,56-/m0/s1

InChIKey

ZKIAWZPHVZQYMG-QYJCGYSGSA-N

Compound name

(2S)-2-[[2-[[(1R,4S,7R,10S,16S,22R,25S,28R,31S,34R,39R,42S)-34-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-10,25,42-tris[(2S)-butan-2-yl]-4,16,31-tris(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,24,27,30,33,41,44-tridecaoxo-36,37,46,47,50,51-hexathia-2,5,8,11,14,17,20,23,26,29,32,40,43-tridecazatricyclo[26.16.4.47,22]dopentacontane-39-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16130299