.theta.-defensin 3

Structural Information

Molecular Formula

C₈₄H₁₃₂N₃₀O₂₀S₆

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4)CC5=CC=CC=C5)CCCNC(=N)N)[C@@H](C)O)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)CCCNC(=N)N)CC6=CC=CC=C6

InChI

InChI=1S/C84H132N30O20S6/c1-7-41(3)61-77(131)109-57-39-139-135-35-53(107-69(123)51(31-45-19-11-9-12-20-45)99-59(117)33-97-65(119)47(23-15-27-93-81(85)86)103-79(133)63(43(5)115)113-75(57)129)72(126)102-50(26-18-30-96-84(91)92)68(122)106-56-38-138-137-37-55(73(127)111-61)105-67(121)49(25-17-29-95-83(89)90)101-71(125)54-36-136-140-40-58(110-78(132)62(42(4)8-2)112-74(56)128)76(130)114-64(44(6)116)80(134)104-48(24-16-28-94-82(87)88)66(120)98-34-60(118)100-52(70(124)108-54)32-46-21-13-10-14-22-46/h9-14,19-22,41-44,47-58,61-64,115-116H,7-8,15-18,23-40H2,1-6H3,(H,97,119)(H,98,120)(H,99,117)(H,100,118)(H,101,125)(H,102,126)(H,103,133)(H,104,134)(H,105,121)(H,106,122)(H,107,123)(H,108,124)(H,109,131)(H,110,132)(H,111,127)(H,112,128)(H,113,129)(H,114,130)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t41-,42-,43+,44+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-,64-/m0/s1

InChIKey

GNKIAXMTFIKWLN-RVBNWZHFSA-N

Compound name

1-[3-[(1R,4S,7R,10S,16S,19S,22R,25S,28R,31S,34R,37S,43S,46S,49R,52S)-10,37-dibenzyl-25,52-bis[(2S)-butan-2-yl]-4,31,43-tris(3-carbamimidamidopropyl)-19,46-bis[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaoxo-56,57,60,61,64,65-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecazatetracyclo[26.26.4.47,22.434,49]hexahexacontan-16-yl]propyl]guanidine

Related CIDs

• CID 16131990