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Tryglysin B

CAT: 0931-T80410-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80410-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2788817-93-4
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Triglysin B, an antimicrobial peptide, inhibits the growth of other streptococci [1].
Smiles
C([C@H](NC([C@@H](NC([C@@H](NC([C@H](C(C)C)N)=O)CC(N)=O)=O)CS)=O)C(NCC(N[C@H](C(N[C@@H](CC1=CN=CN1)C(O)=O)=O)CCCCN)=O)=O)C=2C=3C(NC2)=CC=CC3
Molecular Formula
C37H54N12O9S
Molecular Weight
842.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tryglysin B
CAS Number2788817-93-4
PubChem CID169450620
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Molecular FormulaC37H54N12O9S
Molecular Weight843.0
XLogP-4.3
Topological Polar Surface Area353
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count13
Rotatable Bond Count25
Heavy Atom Count59
Formal Charge0
Complexity1480
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CN=CN3)C(=O)O)N
InChI
InChI=1S/C37H54N12O9S/c1-19(2)31(40)36(56)47-26(13-29(39)50)34(54)49-28(17-59)35(55)46-25(11-20-14-42-23-8-4-3-7-22(20)23)32(52)43-16-30(51)45-24(9-5-6-10-38)33(53)48-27(37(57)58)12-21-15-41-18-44-21/h3-4,7-8,14-15,18-19,24-28,31,42,59H,5-6,9-13,16-17,38,40H2,1-2H3,(H2,39,50)(H,41,44)(H,43,52)(H,45,51)(H,46,55)(H,47,56)(H,48,53)(H,49,54)(H,57,58)/t24-,25-,26-,27-,28-,31-/m0/s1
InChIKey
BYRBGTOJMKCWQB-POOCDACNSA-N
Chemical Structure
2D Structure
2D structure of Tryglysin B
CAS: 2788817-93-4
CID: 169450620
Formula: C37H54N12O9S
MW: 843.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight843.0
XLogP3-4.3
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count13
Rotatable Bond Count25
Exact Mass842.38574252
Monoisotopic Mass842.38574252
Topological Polar Surface Area353 Ų
Heavy Atom Count59
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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