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Hepatitis B Virus Core (128-140)

CAT: 0931-TP1520-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1520-01Size:100 mg
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CAS Number
160015-13-4
Target
HBV
Related Pathways
Microbiology/Virology
Bioactivity
The hepatitis B virus (HBV) core protein has been found in the nucleus, the cytoplasm, or both of HBV-infected hepatocytes. nuclear localization of the HBV core protein is negatively regulated by phosphorylation during the cell cycle.
Smiles
C(=O)([C@H]1N(C([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC(=O)[C@H]3N(C(=O)[C@H]4N(C([C@H]([C@@H](C)O)N)=O)CCC4)CCC3)C)=O)=O)CCCNC(=N)N)=O)CCC1)N5[C@H](C(N[C@H](C(N[C@H](C(=O)N6[C@H](C(N[C@H](C(N[C@@H](CC(C)C)C(O)=O)=O)[C@H](CC)C)=O)CCC6)C)=O)CC(N)=O)=O)CCC5
Molecular Formula
C66H103N17O17
Molecular Weight
1406.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hepatitis B Virus Core 128-140
CAS Number160015-13-4
PubChem CID24868193
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular FormulaC66H103N17O17
Molecular Weight1406.6
XLogP-4
Topological Polar Surface Area517
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count19
Rotatable Bond Count33
Heavy Atom Count100
Formal Charge0
Complexity3000
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@@H]6CCCN6C(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C66H103N17O17/c1-8-35(4)52(59(93)77-44(65(99)100)31-34(2)3)78-58(92)47-18-10-26-79(47)60(94)37(6)73-54(88)43(33-50(67)86)76-57(91)46-17-12-28-81(46)62(96)48-19-13-29-82(48)61(95)41(15-9-25-71-66(69)70)74-55(89)42(32-39-21-23-40(85)24-22-39)75-53(87)36(5)72-56(90)45-16-11-27-80(45)63(97)49-20-14-30-83(49)64(98)51(68)38(7)84/h21-24,34-38,41-49,51-52,84-85H,8-20,25-33,68H2,1-7H3,(H2,67,86)(H,72,90)(H,73,88)(H,74,89)(H,75,87)(H,76,91)(H,77,93)(H,78,92)(H,99,100)(H4,69,70,71)/t35-,36-,37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,49-,51-,52-/m0/s1
InChIKey
ARMRKPQGEVPVSP-MMKKQSJESA-N
Chemical Structure
2D Structure
2D structure of Hepatitis B Virus Core 128-140
CAS: 160015-13-4
CID: 24868193
Formula: C66H103N17O17
MW: 1406.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1406.6
XLogP3-4
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count19
Rotatable Bond Count33
Exact Mass1405.77178489
Monoisotopic Mass1405.77178489
Topological Polar Surface Area517 Ų
Heavy Atom Count100
Formal Charge0
Complexity3000
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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