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Hepatitis B Vaccine

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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

Hepatitis B Vaccine

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 Formula	C₁₃₅H₁₉₉N₃₉O₃₈S
Molecular Weight	3008.3 g/mol
XLogP3	-10.8
Hydrogen Bond Donor Count	41
Hydrogen Bond Acceptor Count	44
Rotatable Bond Count	95
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	1280
Heavy Atom Count	213
Formal Charge	0
Complexity	7120
Isotope Atom Count	0
Defined Atom Stereocenter Count	26
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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

Drugs in Development

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