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Citrulline-specific probe-biotin

CAT: 0931-T89383-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89383-01Size:10 mg
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CAS Number
2468149-70-2
Target
Others
Related Pathways
Others
Bioactivity
Citrulline-specific probe-biotin is a biotinylated probe designed for detecting citrulline, the hydrolysis product of the amino acid arginine catalyzed by protein arginine deiminase (PAD) . This probe is useful in identifying diseases with abnormally increased PAD activity, as elevated levels of citrulline are indicative of such conditions. Citrulline-specific probe-biotin has proven effective in applications within animal models of ulcerative colitis, demonstrating its utility in biomedical research and diagnostics.
Smiles
C(CCCC(NCCNC(CCCC1=CN(C(C(NC2=CC(C(C=O)=O)=CC=C2)=O)C)N=N1)=O)=O)[C@H]3[C@@]4([C@](CS3)(NC(=O)N4)[H])[H]
Molecular Formula
C29H38N8O6S
Molecular Weight
626.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3aR,4R,6aS)-rel-hexahydro-N-[2-[[4-[1-[1-methyl-2-oxo-2-[[3-(2-oxoacetyl)phenyl]amino]ethyl]-1H-1,2,3-triazol-4-yl]-1-oxobutyl]amino]ethyl]-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
CAS Number2468149-70-2
PubChem CID137947054
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[1-[1-(3-oxaldehydoylanilino)-1-oxopropan-2-yl]triazol-4-yl]butanoylamino]ethyl]pentanamide
Molecular FormulaC29H38N8O6S
Molecular Weight626.7
XLogP0.2
Topological Polar Surface Area219
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Heavy Atom Count44
Formal Charge0
Complexity1050
SMILES
CC(C(=O)NC1=CC=CC(=C1)C(=O)C=O)N2C=C(N=N2)CCCC(=O)NCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4
InChI
InChI=1S/C29H38N8O6S/c1-18(28(42)32-20-7-4-6-19(14-20)23(39)16-38)37-15-21(35-36-37)8-5-11-26(41)31-13-12-30-25(40)10-3-2-9-24-27-22(17-44-24)33-29(43)34-27/h4,6-7,14-16,18,22,24,27H,2-3,5,8-13,17H2,1H3,(H,30,40)(H,31,41)(H,32,42)(H2,33,34,43)/t18?,22-,24-,27-/m0/s1
InChIKey
ROSSMRMVAUYSKN-LTKSESKGSA-N
Chemical Structure
2D Structure
2D structure of (3aR,4R,6aS)-rel-hexahydro-N-[2-[[4-[1-[1-methyl-2-oxo-2-[[3-(2-oxoacetyl)phenyl]amino]ethyl]-1H-1,2,3-triazol-4-yl]-1-oxobutyl]amino]ethyl]-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
CAS: 2468149-70-2
CID: 137947054
Formula: C29H38N8O6S
MW: 626.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.7
XLogP30.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass626.26350214
Monoisotopic Mass626.26350214
Topological Polar Surface Area219 Ų
Heavy Atom Count44
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-143678Citrulline-specific probe-biotin
AR-R10829-01Citrulline-Specific Probe-Rhodamine
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GTR18027885Citrulline Antibody (Biotin)
C5806-02-BiotinCitrulline (Biotin) discontinued
abx443063Citrulline (CIT) Antibody (Biotin)
MBS808531-01Citrulline Antibody, Clone 6C2.1: Biotin
bs-10255R-BiotinL-Citrulline Polyclonal Antibody, Biotin Conjugated
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