Human defensin np 3

Structural Information

Molecular Formula

C₁₅₁H₂₂₂N₄₄O₄₀S₆

SMILES

CC[C@H](C)[C@H]1C(=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)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N3)CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)O)N)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)CC6=CC=C(C=C6)O)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC7=CNC8=CC=CC=C87)C)CC9=CC=CC=C9)C(=O)N1)C)[C@@H](C)CC)CCCNC(=N)N)[C@@H](C)O)CC1=CC=C(C=C1)O)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C

InChI

InChI=1S/C151H222N44O40S6/c1-13-74(6)117-143(230)172-77(9)121(208)167-64-112(201)174-97(48-50-115(204)205)130(217)176-93(31-22-52-163-149(156)157)128(215)175-94(32-23-53-164-150(158)159)129(216)181-99(58-82-35-41-86(197)42-36-82)126(213)169-66-114(203)191-120(80(12)196)145(232)189-108-71-239-236-68-105-137(224)177-95(33-24-54-165-151(160)161)131(218)194-119(76(8)15-3)146(233)195-55-25-34-110(195)142(229)171-79(11)123(210)185-107(140(227)192-117)70-238-237-69-106(139(226)190-109(147(234)235)72-241-240-67-104(186-124(211)90(152)62-116(206)207)138(225)182-101(136(223)187-105)59-83-37-43-87(198)44-38-83)188-135(222)100(57-81-26-17-16-18-27-81)179-122(209)78(10)170-132(219)103(61-85-63-166-91-29-20-19-28-89(85)91)183-133(220)98(56-73(4)5)180-127(214)92(30-21-51-162-148(154)155)173-113(202)65-168-125(212)96(47-49-111(153)200)178-134(221)102(60-84-39-45-88(199)46-40-84)184-144(231)118(75(7)14-2)193-141(108)228/h16-20,26-29,35-46,63,73-80,90,92-110,117-120,166,196-199H,13-15,21-25,30-34,47-62,64-72,152H2,1-12H3,(H2,153,200)(H,167,208)(H,168,212)(H,169,213)(H,170,219)(H,171,229)(H,172,230)(H,173,202)(H,174,201)(H,175,215)(H,176,217)(H,177,224)(H,178,221)(H,179,209)(H,180,214)(H,181,216)(H,182,225)(H,183,220)(H,184,231)(H,185,210)(H,186,211)(H,187,223)(H,188,222)(H,189,232)(H,190,226)(H,191,203)(H,192,227)(H,193,228)(H,194,218)(H,204,205)(H,206,207)(H,234,235)(H4,154,155,162)(H4,156,157,163)(H4,158,159,164)(H4,160,161,165)/t74-,75-,76-,77-,78-,79-,80+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,117-,118-,119-,120-/m0/s1

InChIKey

GLCFDMVVSSMZRL-BRKZGERCSA-N

Compound name

(1R,4S,7S,13S,16S,19R,22S,25S,31S,34S,37S,40S,46S,49R,52S,55S,58S,64S,67S,70S,73S,76S,79R,82R,87R,90S)-87-[[(2S)-2-amino-3-carboxypropanoyl]amino]-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tris[(2S)-butan-2-yl]-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-[(1R)-1-hydroxyethyl]-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid

Related CIDs

• CID 16130868