Defensin np-4

Structural Information

Molecular Formula

C₁₄₃H₂₃₈N₅₄O₄₄S₆

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N)O

InChI

InChI=1S/C143H238N54O44S6/c1-64(2)43-82(120(223)188-93(59-244)128(231)191-92(58-243)126(229)177-77(31-21-39-161-140(150)151)116(219)179-81(137(240)241)34-24-42-164-143(156)157)182-134(237)106(69(10)202)195-122(225)85(46-74-48-158-63-169-74)181-118(221)79(33-23-41-163-142(154)155)178-132(235)104(66(5)6)193-101(209)52-166-111(214)86(47-97(144)205)183-133(236)105(67(7)8)194-136(239)108(71(12)204)197-130(233)95(61-246)189-123(226)88(54-199)173-100(208)51-167-112(215)87(53-198)184-109(212)68(9)170-114(217)75(29-19-37-159-138(146)147)174-119(222)80(35-36-102(210)211)171-98(206)49-165-110(213)83(44-72-25-15-13-16-26-72)172-99(207)50-168-113(216)91(57-242)187-124(227)89(55-200)185-121(224)84(45-73-27-17-14-18-28-73)180-117(220)78(32-22-40-162-141(152)153)175-115(218)76(30-20-38-160-139(148)149)176-127(230)94(60-245)192-135(238)107(70(11)203)196-129(232)96(62-247)190-125(228)90(56-201)186-131(234)103(145)65(3)4/h13-18,25-28,48,63-71,75-96,103-108,198-204,242-247H,19-24,29-47,49-62,145H2,1-12H3,(H2,144,205)(H,158,169)(H,165,213)(H,166,214)(H,167,215)(H,168,216)(H,170,217)(H,171,206)(H,172,207)(H,173,208)(H,174,222)(H,175,218)(H,176,230)(H,177,229)(H,178,235)(H,179,219)(H,180,220)(H,181,221)(H,182,237)(H,183,236)(H,184,212)(H,185,224)(H,186,234)(H,187,227)(H,188,223)(H,189,226)(H,190,228)(H,191,231)(H,192,238)(H,193,209)(H,194,239)(H,195,225)(H,196,232)(H,197,233)(H,210,211)(H,240,241)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t68-,69+,70+,71+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108-/m0/s1

InChIKey

CIRVBDOYLSYUEL-JIVQOBCISA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130204