Cathelicidin

Structural Information

Molecular Formula

C₂₀₅H₃₄₀N₆₀O₅₃

SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C205H340N60O53/c1-20-114(16)162(261-179(296)128(66-40-46-86-211)235-176(293)135(74-78-155(273)274)243-170(287)125(63-37-43-83-208)241-192(309)148(106-266)257-174(291)126(64-38-44-84-209)234-171(288)129(67-47-87-225-201(215)216)240-185(302)142(98-119-55-29-24-30-56-119)252-187(304)144(100-121-59-33-26-34-60-121)253-189(306)146(102-158(279)280)233-154(272)104-230-167(284)138(94-109(6)7)248-166(283)122(212)93-108(4)5)194(311)231-105-153(271)232-123(61-35-41-81-206)168(285)242-136(75-79-156(275)276)177(294)251-141(97-118-53-27-23-28-54-118)184(301)238-124(62-36-42-82-207)169(286)236-131(69-49-89-227-203(219)220)181(298)263-164(116(18)22-3)197(314)259-160(112(12)13)195(312)246-134(73-77-151(213)269)175(292)237-132(70-50-90-228-204(221)222)180(297)262-163(115(17)21-2)196(313)245-127(65-39-45-85-210)172(289)256-147(103-159(281)282)190(307)254-143(99-120-57-31-25-32-58-120)186(303)249-139(95-110(8)9)183(300)239-130(68-48-88-226-202(217)218)173(290)255-145(101-152(214)270)188(305)250-140(96-111(10)11)191(308)260-161(113(14)15)199(316)265-92-52-72-150(265)193(310)244-133(71-51-91-229-205(223)224)182(299)264-165(117(19)268)198(315)247-137(76-80-157(277)278)178(295)258-149(107-267)200(317)318/h23-34,53-60,108-117,122-150,160-165,266-268H,20-22,35-52,61-107,206-212H2,1-19H3,(H2,213,269)(H2,214,270)(H,230,284)(H,231,311)(H,232,271)(H,233,272)(H,234,288)(H,235,293)(H,236,286)(H,237,292)(H,238,301)(H,239,300)(H,240,302)(H,241,309)(H,242,285)(H,243,287)(H,244,310)(H,245,313)(H,246,312)(H,247,315)(H,248,283)(H,249,303)(H,250,305)(H,251,294)(H,252,304)(H,253,306)(H,254,307)(H,255,290)(H,256,289)(H,257,291)(H,258,295)(H,259,314)(H,260,308)(H,261,296)(H,262,297)(H,263,298)(H,264,299)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,317,318)(H4,215,216,225)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t114-,115-,116-,117+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,160-,161-,162-,163-,164-,165-/m0/s1

InChIKey

POIUWJQBRNEFGX-XAMSXPGMSA-N

Compound name

(4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16198951
• CID 137699475