Tracheal antimicrobial peptide

Structural Information

Molecular Formula

C₁₆₉H₂₉₆N₅₈O₄₅S₇

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](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)N[C@H](C(=O)NCC(=O)N1)CCCCN)CC(=O)N)CCCNC(=N)N)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)N)N)C(=O)N[C@@H](CSSC[C@@H](C(=O)N5CCC[C@H]5C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)[C@@H](C)O)[C@@H](C)CC)CCC(=O)N)CCCCN)CCSC)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)C(C)C)[C@@H](C)CC)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)CCCCN)C(C)C)C)CCCNC(=N)N)C(C)C

InChI

InChI=1S/C169H296N58O45S7/c1-20-87(14)128-155(261)194-73-122(237)217-131(91(18)230)161(267)214-110-79-276-277-80-111-150(256)222-127(86(12)13)164(270)227-66-39-51-115(227)153(259)224-130(89(16)22-3)160(266)206-100(48-36-63-190-169(185)186)140(246)215-112(163(269)226-65-37-49-113(226)151(257)192-70-120(235)197-105(74-228)144(250)203-102(54-67-273-19)141(247)200-95(41-24-29-56-171)135(241)202-101(142(248)223-128)52-53-116(176)231)81-279-278-76-107(146(252)201-98(46-34-61-188-167(181)182)136(242)199-96(42-25-30-57-172)137(243)207-103(165(271)272)44-27-32-59-174)212-147(253)108(210-139(245)97(43-26-31-58-173)204-156(262)124(83(6)7)218-132(238)90(17)195-134(240)94(45-33-60-187-166(179)180)196-119(234)71-193-154(260)123(82(4)5)219-149(110)255)77-274-275-78-109(211-145(251)106(75-229)209-158(264)126(85(10)11)221-152(258)114-50-38-64-225(114)162(268)92(175)68-117(177)232)148(254)220-125(84(8)9)157(263)205-99(47-35-62-189-168(183)184)138(244)208-104(69-118(178)233)143(249)198-93(40-23-28-55-170)133(239)191-72-121(236)216-129(88(15)21-2)159(265)213-111/h82-115,123-131,228-230H,20-81,170-175H2,1-19H3,(H2,176,231)(H2,177,232)(H2,178,233)(H,191,239)(H,192,257)(H,193,260)(H,194,261)(H,195,240)(H,196,234)(H,197,235)(H,198,249)(H,199,242)(H,200,247)(H,201,252)(H,202,241)(H,203,250)(H,204,262)(H,205,263)(H,206,266)(H,207,243)(H,208,244)(H,209,264)(H,210,245)(H,211,251)(H,212,253)(H,213,265)(H,214,267)(H,215,246)(H,216,236)(H,217,237)(H,218,238)(H,219,255)(H,220,254)(H,221,258)(H,222,256)(H,223,248)(H,224,259)(H,271,272)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)(H4,185,186,190)/t87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,123-,124-,125-,126-,127-,128-,129-,130-,131-/m0/s1

InChIKey

QHTGVJBNKLTDJN-ONHACJEVSA-N

Compound name

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(1R,3aR,7S,13S,16S,19S,22S,25S,31S,34R,37S,43S,46S,49S,52S,55R,60R,63S,66S,69S,72S,78S,81R,84S,90S,93S,96S)-19,52,72-tris(4-aminobutyl)-69-(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-25,78,93-tris[(2S)-butan-2-yl]-43,66,96-tris(3-carbamimidamidopropyl)-60-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-31-[(1R)-1-hydroxyethyl]-13-(hydroxymethyl)-46-methyl-16-(2-methylsulfanylethyl)-2,5a,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,61,64,67,70,73,76,79,82,85,91,94,97-triacontaoxo-37,49,63,84-tetra(propan-2-yl)-a,1a,7a,8a,57,58-hexathia-3,4a,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,62,65,68,71,74,77,80,83,86,92,95,98-triacontazapentacyclo[53.43.7.434,81.03,7.086,90]nonahectane-3a-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid

Related CIDs

• CID 16197471