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Jagged-1 188-204

CAT: 1410-M30239-01Size: 1 EachDry Ice: NoHazardous: No
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Description
This peptide is a fragment of the JAG-1 protein. JAG-1 is Notch ligand, a peptide that is the most conspicuously expressed ligand in skin. JAG-1 induces epidermal maturation. Exposing submerged keratinocytes monolayers to JAG-1 with elevated calcium concentration produces stratification with loricrin expression and NF-αB activation.
CAS Number
219127-21-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
2107.4
Molecular Formula
C93H127N25O26S3
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Jagged-1 (188-204)
CAS Number219127-21-6
PubChem CID16136414
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid
Molecular FormulaC93H127N25O26S3
Molecular Weight2107.4
XLogP-8.3
Topological Polar Surface Area851
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count33
Rotatable Bond Count65
Heavy Atom Count147
Formal Charge0
Complexity4430
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChI
InChI=1S/C93H127N25O26S3/c94-32-8-7-16-58(80(132)112-63(37-50-14-5-2-6-15-50)83(135)117-70(48-147)88(140)108-59(17-9-33-101-92(97)98)90(142)118-35-11-19-71(118)89(141)109-60(91(143)144)18-10-34-102-93(99)100)107-84(136)66(41-72(96)122)115-87(139)69(47-146)106-74(124)45-103-78(130)61(36-49-12-3-1-4-13-49)105-73(123)44-104-79(131)62(38-51-20-26-54(119)27-21-51)111-81(133)64(39-52-22-28-55(120)29-23-52)113-82(134)65(40-53-24-30-56(121)31-25-53)114-86(138)68(43-76(127)128)116-85(137)67(42-75(125)126)110-77(129)57(95)46-145/h1-6,12-15,20-31,57-71,119-121,145-147H,7-11,16-19,32-48,94-95H2,(H2,96,122)(H,103,130)(H,104,131)(H,105,123)(H,106,124)(H,107,136)(H,108,140)(H,109,141)(H,110,129)(H,111,133)(H,112,132)(H,113,134)(H,114,138)(H,115,139)(H,116,137)(H,117,135)(H,125,126)(H,127,128)(H,143,144)(H4,97,98,101)(H4,99,100,102)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
InChIKey
CZKGTGHRKPOFSA-RXGRUPDLSA-N
Chemical Structure
2D Structure
2D structure of Jagged-1 (188-204)
CAS: 219127-21-6
CID: 16136414
Formula: C93H127N25O26S3
MW: 2107.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight2107.4
XLogP3-8.3
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count33
Rotatable Bond Count65
Exact Mass2105.8546228
Monoisotopic Mass2105.8546228
Topological Polar Surface Area851 Ų
Heavy Atom Count147
Formal Charge0
Complexity4430
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