Pediocin ach

Structural Information

Molecular Formula

C₁₉₆H₂₉₇N₆₁O₆₀S₅

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC3C=NC=N3)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC4C=NC=N4)N)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC7C=NC=N7)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C196H297N61O60S5/c1-18-92(7)155(190(310)242-130(65-142(206)269)181(301)241-129(64-141(205)268)171(291)215-75-145(272)224-94(9)161(281)233-121(50-55-322-17)174(294)225-95(10)162(282)236-125(59-105-69-212-116-36-23-21-33-112(105)116)177(297)227-97(12)163(283)254-157(98(13)260)187(307)220-73-144(271)213-74-146(273)230-126(61-107-71-209-88-222-107)179(299)235-120(48-49-139(203)266)167(287)214-79-150(277)232-132(66-143(207)270)195(315)317-196(316)138(86-321)249-176(296)119(39-27-31-54-200)234-166(286)114(202)60-106-70-208-87-221-106)253-191(311)156(93(8)19-2)252-186(306)137(85-320)248-193(313)159(100(15)262)257-194(314)160(101(16)263)255-164(284)96(11)226-173(293)117(37-25-29-52-198)228-147(274)76-217-169(289)124(58-104-68-211-115-35-22-20-32-111(104)115)239-182(302)131(67-152(279)280)243-188(308)154(91(5)6)251-184(304)134(82-259)245-185(305)136(84-319)246-183(303)133(81-258)244-180(300)127(62-108-72-210-89-223-108)240-175(295)118(38-26-30-53-199)229-148(275)77-219-172(292)135(83-318)247-192(312)158(99(14)261)256-189(309)153(90(3)4)250-151(278)80-218-170(290)128(63-140(204)267)231-149(276)78-216-168(288)122(56-102-40-44-109(264)45-41-102)238-178(298)123(57-103-42-46-110(265)47-43-103)237-165(285)113(201)34-24-28-51-197/h20-23,32-33,35-36,40-47,68-72,87-101,106-108,113-114,117-138,153-160,211-212,258-265,318-321H,18-19,24-31,34,37-39,48-67,73-86,197-202H2,1-17H3,(H2,203,266)(H2,204,267)(H2,205,268)(H2,206,269)(H2,207,270)(H,213,271)(H,214,287)(H,215,291)(H,216,288)(H,217,289)(H,218,290)(H,219,292)(H,220,307)(H,224,272)(H,225,294)(H,226,293)(H,227,297)(H,228,274)(H,229,275)(H,230,273)(H,231,276)(H,232,277)(H,233,281)(H,234,286)(H,235,299)(H,236,282)(H,237,285)(H,238,298)(H,239,302)(H,240,295)(H,241,301)(H,242,310)(H,243,308)(H,244,300)(H,245,305)(H,246,303)(H,247,312)(H,248,313)(H,249,296)(H,250,278)(H,251,304)(H,252,306)(H,253,311)(H,254,283)(H,255,284)(H,256,309)(H,257,314)(H,279,280)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,101+,106?,107?,108?,113-,114-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1

InChIKey

FLTWKHKMXZLDNR-CVMNUACMSA-N

Compound name

(3S)-4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-4-amino-1-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]oxy-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16131130