Subtilosin A

Subtilosin A is 35-amino acid cyclic peptide with three cysteine bridges from Bacillus subtilis 168; It has bacteriocidal activity against some Gram-positive bacteria such as Listeria, some species of Bacillus and E.faecium

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CAT#	MFP-059
CAS	98914-01-3
Synonyms/Alias	SboA protein; Bacillus subtilis
Chemical Name	(3S)-3-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
M.F/Formula	C129H208N36O41S3
M.W/Mr.	3015.5

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InChI	InChI=1S/C129H208N36O41S3/c1-21-63(12)102(161-119(196)83(55-166)156-122(199)86(58-209)158-128(205)105(71(20)167)163-110(187)70(19)145-120(197)84(56-207)150-95(174)51-135-111(188)75(32-26-27-35-130)151-117(194)80(42-89(132)168)149-94(173)50-137-113(190)79(41-72-46-133-74-31-25-24-30-73(72)74)153-116(193)77(39-60(6)7)148-93(172)49-136-112(189)76(38-59(4)5)147-90(169)45-131)125(202)139-48-92(171)143-68(17)108(185)144-69(18)109(186)157-85(57-208)121(198)152-78(40-61(8)9)118(195)160-101(62(10)11)126(203)155-82(44-99(179)180)115(192)140-53-97(176)164-36-28-33-87(164)124(201)162-104(65(14)23-3)129(206)165-37-29-34-88(165)123(200)154-81(43-98(177)178)114(191)138-52-96(175)159-103(64(13)22-2)127(204)146-67(16)107(184)134-47-91(170)142-66(15)106(183)141-54-100(181)182/h24-25,30-31,46,59-71,75-88,101-105,133,166-167,207-209H,21-23,26-29,32-45,47-58,130-131H2,1-20H3,(H2,132,168)(H,134,184)(H,135,188)(H,136,189)(H,137,190)(H,138,191)(H,139,202)(H,140,192)(H,141,183)(H,142,170)(H,143,171)(H,144,185)(H,145,197)(H,146,204)(H,147,169)(H,148,172)(H,149,173)(H,150,174)(H,151,194)(H,152,198)(H,153,193)(H,154,200)(H,155,203)(H,156,199)(H,157,186)(H,158,205)(H,159,175)(H,160,195)(H,161,196)(H,162,201)(H,163,187)(H,177,178)(H,179,180)(H,181,182)/t63-,64-,65-,66-,67-,68-,69-,70-,71+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,101-,102-,103-,104-,105-/m0/s1
InChI Key	NRQODXJXWWUXFE-LYQFAKRDSA-N
Canonical SMILES	CCC(C)C(C(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)CN
Isomeric SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN