Amyloid beta-protein (1-42)

Structural Information

Molecular Formula

C₂₀₉H₃₁₈N₅₈O₆₁S

SMILES

CC[C@@H](C)[C@H](C(=O)N[C@H]([C@H](C)CC)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](C)C(=O)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CC3=CNC=N3)NC(=O)[C@@H](CC4=CNC=N4)NC(=O)[C@@H](CC5=CNC=N5)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC6=CC=C(C=C6)O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC7=CNC=N7)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC8=CC=CC=C8)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)O)N

InChI

InChI=1S/C209H318N58O61S/c1-28-109(20)169(201(320)227-93-154(276)236-134(71-101(4)5)186(305)246-133(66-70-329-27)184(303)260-163(103(8)9)199(318)225-89-151(273)222-90-156(278)259-165(105(12)13)204(323)264-168(108(18)19)205(324)267-170(110(21)29-2)206(325)235-115(26)208(327)328)266-207(326)171(111(22)30-3)265-174(293)112(23)232-152(274)91-223-176(295)126(51-40-42-67-210)241-194(313)144(82-150(214)272)253-198(317)148(96-269)238-155(277)94-226-200(319)164(104(10)11)261-197(316)146(84-162(289)290)254-182(301)131(60-64-158(281)282)240-173(292)114(25)234-185(304)137(73-116-45-34-31-35-46-116)249-189(308)139(75-118-49-38-33-39-50-118)256-202(321)167(107(16)17)263-196(315)135(72-102(6)7)247-178(297)127(52-41-43-68-211)242-180(299)129(58-62-149(213)271)244-190(309)140(77-120-85-217-97-228-120)251-191(310)142(79-122-87-219-99-230-122)252-193(312)143(80-123-88-220-100-231-123)257-203(322)166(106(14)15)262-183(302)132(61-65-159(283)284)245-187(306)136(76-119-54-56-124(270)57-55-119)237-153(275)92-224-177(296)147(95-268)258-195(314)145(83-161(287)288)255-192(311)141(78-121-86-218-98-229-121)250-179(298)128(53-44-69-221-209(215)216)243-188(307)138(74-117-47-36-32-37-48-117)248-181(300)130(59-63-157(279)280)239-172(291)113(24)233-175(294)125(212)81-160(285)286/h31-39,45-50,54-57,85-88,97-115,125-148,163-171,268-270H,28-30,40-44,51-53,58-84,89-96,210-212H2,1-27H3,(H2,213,271)(H2,214,272)(H,217,228)(H,218,229)(H,219,230)(H,220,231)(H,222,273)(H,223,295)(H,224,296)(H,225,318)(H,226,319)(H,227,320)(H,232,274)(H,233,294)(H,234,304)(H,235,325)(H,236,276)(H,237,275)(H,238,277)(H,239,291)(H,240,292)(H,241,313)(H,242,299)(H,243,307)(H,244,309)(H,245,306)(H,246,305)(H,247,297)(H,248,300)(H,249,308)(H,250,298)(H,251,310)(H,252,312)(H,253,317)(H,254,301)(H,255,311)(H,256,321)(H,257,322)(H,258,314)(H,259,278)(H,260,303)(H,261,316)(H,262,302)(H,263,315)(H,264,323)(H,265,293)(H,266,326)(H,267,324)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,327,328)(H4,215,216,221)/t109-,110-,111-,112-,113-,114-,115-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,163-,164-,165-,166-,167-,168-,169-,170-,171-/m1/s1

InChIKey

TUCRLSGMOOJWDL-ZPXXOJQFSA-N

Compound name

(4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2R)-4-amino-1-[[(2R)-6-amino-1-[[2-[[(2R)-1-[[(2R,3R)-1-[[(2R,3R)-1-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R,3R)-1-[[(1R)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 176489341