Human defensin np-4

Structural Information

Molecular Formula

C₁₅₇H₂₅₅N₄₉O₄₃S₆

SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC4=CC=CC=C4)C(C)C)CC(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N)CO)C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)N)C(C)C)CCCNC(=N)N)CC(C)C)CCC(=O)O)[C@@H](C)O)CCCNC(=N)N)CCCNC(=N)N)CC5=CC=C(C=C5)O)[C@@H](C)O)CC6=CC=CC=C6)CO)C(C)C

InChI

InChI=1S/C157H255N49O43S6/c1-22-80(18)119-146(242)176-61-110(214)175-62-112(216)199-116(77(12)13)147(243)192-102(65-208)136(232)188-99(58-85-36-27-24-28-37-85)135(231)205-122(83(21)211)151(247)190-98(59-86-43-45-87(212)46-44-86)131(227)194-106-69-253-250-66-103-138(234)181-88(38-29-49-170-153(160)161)123(219)179-91(41-32-52-173-156(166)167)128(224)204-120(81(19)209)150(246)184-93(47-48-113(217)218)125(221)185-94(54-72(2)3)129(225)180-90(40-31-51-172-155(164)165)126(222)200-115(76(10)11)145(241)177-63-111(215)178-100(60-109(158)213)132(228)195-105(140(236)187-96(56-74(6)7)134(230)203-119)68-252-251-67-104(139(235)182-89(39-30-50-171-154(162)163)124(220)186-95(55-73(4)5)133(229)201-117(78(14)15)148(244)189-97(130(226)193-103)57-84-34-25-23-26-35-84)196-137(233)101(64-207)191-141(237)107(198-144(240)114(159)75(8)9)70-254-255-71-108(197-142(106)238)143(239)206-121(82(20)210)149(245)183-92(42-33-53-174-157(168)169)127(223)202-118(79(16)17)152(248)249/h23-28,34-37,43-46,72-83,88-108,114-122,207-212H,22,29-33,38-42,47-71,159H2,1-21H3,(H2,158,213)(H,175,214)(H,176,242)(H,177,241)(H,178,215)(H,179,219)(H,180,225)(H,181,234)(H,182,235)(H,183,245)(H,184,246)(H,185,221)(H,186,220)(H,187,236)(H,188,232)(H,189,244)(H,190,247)(H,191,237)(H,192,243)(H,193,226)(H,194,227)(H,195,228)(H,196,233)(H,197,238)(H,198,240)(H,199,216)(H,200,222)(H,201,229)(H,202,223)(H,203,230)(H,204,224)(H,205,231)(H,206,239)(H,217,218)(H,248,249)(H4,160,161,170)(H4,162,163,171)(H4,164,165,172)(H4,166,167,173)(H4,168,169,174)/t80-,81+,82+,83+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,114-,115-,116-,117-,118-,119-,120-,121-,122-/m0/s1

InChIKey

IDNNKXYAYMXPIX-QBHMEAHGSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(1R,4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,43S,46R,49S,52S,61S,64S,67S,70S,73S,76R,79R,84R,87S)-84-[[(2S)-2-amino-3-methylbutanoyl]amino]-43-(2-amino-2-oxoethyl)-13,67-dibenzyl-52-[(2S)-butan-2-yl]-4,19,22,34-tetrakis(3-carbamimidamidopropyl)-28-(2-carboxyethyl)-25,70-bis[(1R)-1-hydroxyethyl]-64,87-bis(hydroxymethyl)-73-[(4-hydroxyphenyl)methyl]-7,31,49-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,85,88-octacosaoxo-10,37,61-tri(propan-2-yl)-81,82,91,92,95,96-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,86,89-octacosazatricyclo[44.43.4.416,76]heptanonacontane-79-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoic acid

Related CIDs

• CID 49767152