Esculentin-2p

Structural Information

Molecular Formula

C₁₇₃H₂₉₀N₅₀O₄₆S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CN

InChI

InChI=1S/C173H290N50O46S2/c1-23-95(17)138(223-164(261)124(85-227)215-163(260)122(83-225)214-156(253)116(197-129(230)77-179)72-101-46-28-25-29-47-101)169(266)211-118(74-103-50-32-27-33-51-103)157(254)201-105(57-44-66-186-172(182)183)145(242)189-80-132(233)219-135(92(11)12)166(263)194-99(21)141(238)199-107(54-36-41-63-176)150(247)209-117(73-102-48-30-26-31-49-102)155(252)193-98(20)142(239)213-121(82-224)161(258)202-104(52-34-39-61-174)144(241)188-79-131(232)198-112(68-88(3)4)146(243)190-78-130(231)196-106(53-35-40-62-175)148(245)210-120(76-134(235)236)159(256)207-114(70-90(7)8)154(251)192-97(19)140(237)200-110(58-45-67-187-173(184)185)151(248)206-113(69-89(5)6)147(244)191-81-133(234)220-136(93(13)14)168(265)212-119(75-128(181)229)158(255)208-115(71-91(9)10)160(257)221-137(94(15)16)167(264)195-100(22)143(240)217-125(86-270)165(262)204-109(56-38-43-65-178)153(250)222-139(96(18)24-2)170(267)216-123(84-226)162(259)203-108(55-37-42-64-177)149(246)205-111(59-60-127(180)228)152(249)218-126(87-271)171(268)269/h25-33,46-51,88-100,104-126,135-139,224-227,270-271H,23-24,34-45,52-87,174-179H2,1-22H3,(H2,180,228)(H2,181,229)(H,188,241)(H,189,242)(H,190,243)(H,191,244)(H,192,251)(H,193,252)(H,194,263)(H,195,264)(H,196,231)(H,197,230)(H,198,232)(H,199,238)(H,200,237)(H,201,254)(H,202,258)(H,203,259)(H,204,262)(H,205,246)(H,206,248)(H,207,256)(H,208,255)(H,209,247)(H,210,245)(H,211,266)(H,212,265)(H,213,239)(H,214,253)(H,215,260)(H,216,267)(H,217,240)(H,218,249)(H,219,233)(H,220,234)(H,221,257)(H,222,250)(H,223,261)(H,235,236)(H,268,269)(H4,182,183,186)(H4,184,185,187)/t95-,96-,97-,98-,99-,100-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,135-,136-,137-,138-,139-/m0/s1

InChIKey

XWWLCUJTTQMXGS-JYVXZIQHSA-N

Compound name

(3S)-3-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16134111