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2D Structure
Also known as: 104504-34-9, Hepatitis b vaccines, Vaccine, hepatitis b, Vaccines, hepatitis b, Refchem:922839, Recombinant hepatitis b vaccine
Molecular Formula
C135H199N39O38S
Molecular Weight
3008.3  g/mol
InChI Key
SPSXSWRZQFPVTJ-ZQQKUFEYSA-N

Vaccines or candidate vaccines containing inactivated hepatitis B or some of its component antigens and designed to prevent hepatitis B. Some vaccines may be recombinantly produced.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]acetyl]oxy-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
2.1.2 InChI
InChI=1S/C135H199N39O38S/c1-66(2)50-87(155-104(185)62-152-112(190)80(136)29-20-45-147-134(142)143)118(196)160-89(53-75-34-36-78(179)37-35-75)121(199)166-94(54-74-26-16-13-17-27-74)131(209)173-47-22-32-97(173)126(204)154-69(7)111(189)151-61-103(184)150-63-106(188)212-133(211)107(68(5)6)169-116(194)83(31-21-46-148-135(144)145)159-127(205)98-33-23-48-174(98)132(210)95(58-105(186)187)167-115(193)85(39-42-100(139)181)157-119(197)88(51-67(3)4)164-128(206)108(70(8)176)170-117(195)86(40-43-101(140)182)158-123(201)92(56-77-60-146-65-153-77)162-120(198)90(52-73-24-14-12-15-25-73)165-129(207)109(71(9)177)172-130(208)110(72(10)178)171-125(203)96(64-175)168-124(202)93(57-102(141)183)163-122(200)91(55-76-59-149-82-30-19-18-28-79(76)82)161-114(192)84(38-41-99(138)180)156-113(191)81(137)44-49-213-11/h12-19,24-28,30,34-37,59-60,65-72,77,80-81,83-98,107-110,149,175-179H,20-23,29,31-33,38-58,61-64,136-137H2,1-11H3,(H2,138,180)(H2,139,181)(H2,140,182)(H2,141,183)(H,150,184)(H,151,189)(H,152,190)(H,154,204)(H,155,185)(H,156,191)(H,157,197)(H,158,201)(H,159,205)(H,160,196)(H,161,192)(H,162,198)(H,163,200)(H,164,206)(H,165,207)(H,166,199)(H,167,193)(H,168,202)(H,169,194)(H,170,195)(H,171,203)(H,172,208)(H,186,187)(H4,142,143,147)(H4,144,145,148)/t69-,70+,71+,72+,77?,80-,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-/m0/s1
2.1.3 InChI Key
SPSXSWRZQFPVTJ-ZQQKUFEYSA-N
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Hepatitis B Vaccines

2.2.2 Depositor-Supplied Synonyms

1. 104504-34-9

2. Hepatitis B Vaccines

3. Vaccine, Hepatitis B

4. Vaccines, Hepatitis B

5. Refchem:922839

6. Recombinant Hepatitis B Vaccine

7. Heplisav

8. Hepatitis B Virus Pre-s Region (120-145)

9. Schembl29370117

10. Da-53942

11. Hepatitus B Virus Pre-s Region (120-145)

12. Glycine, L-methionyl-l-glutaminyl-l-tryptophyl-l-asparaginyl-l-seryl-l-threonyl-l-threonyl-l-phenylalanyl-l-histidyl-l-glutaminyl-l-threonyl-l-leucyl-l-glutaminyl-l-.alpha.-aspartyl-l-prolyl-l-arginyl-l-valyl-l-arginylglycyl-l-leucyl-l-tyrosyl-l-phenylalanyl-l-prolyl-l-alanylglycyl-

2.3 Create Date
2007-07-03
3 Chemical and Physical Properties
Molecular Weight 3008.3 g/mol
Molecular Formula C135H199N39O38S
XLogP3-10.8
Hydrogen Bond Donor Count41
Hydrogen Bond Acceptor Count44
Rotatable Bond Count95
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area1280
Heavy Atom Count213
Formal Charge0
Complexity7120
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Drug Indication

Prevention of hepatitis B virus infection


Indicated for active immunisation of adults against hepatitis B virus (HBV) infection


Public health officials have ranked the reduction in vaccine-preventable diseases as one of the top 10 public health achievements in the 21 century. The hepatitis B vaccine is an integral part of this achievement, and its role continues to evolve this century. Hepatitis B vaccination is indicated to prevent active infection with the hepatitis B virus, which can lead to chronic liver failure and hepatocellular carcinoma. The virus is highly infectious and can transmit through percutaneous or mucosal exposure to blood and body fluids. The virus even remains viable on environmental surfaces for more than seven days.


5 Pharmacology and Biochemistry
5.1 ATC Code

ATC: J07BC01


J07BC01