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IRBP derived peptide, R16

CAT: 0931-T82051-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82051-01Size:5 mg
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CAS Number
145821-83-6
Bioactivity
R16, an interphotoreceptor retinoid binding protein (IRBP) -derived peptide, exhibits biological activity with the capability to induce experimental autoimmune uveitis (EAU) in susceptible animal strains as a photoreceptor cell protein.
Smiles
C([C@@H](C(N[C@H](C(NCC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(=O)N1[C@H](C(N[C@H](C(N[C@@H](C(C)C)C(O)=O)=O)CC(O)=O)=O)CCC1)[C@@H](C)C)=O)[C@H](C)C)=O)=O)[C@@H](C)C)=O)=O)CCC(O)=O)=O)NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@H](C)N)=O)CC(O)=O)=O)=O)CO)=O)CO)=O)C=2C=3C(NC2)=CC=CC3
Molecular Formula
C64H96N16O24
Molecular Weight
1473.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

IRBP derived peptide, R16
CAS Number145821-83-6
PubChem CID16139473
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
Molecular FormulaC64H96N16O24
Molecular Weight1473.5
XLogP-6.2
Topological Polar Surface Area630
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count25
Rotatable Bond Count43
Heavy Atom Count104
Formal Charge0
Complexity3120
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C64H96N16O24/c1-28(2)49(61(100)69-25-45(85)77-50(29(3)4)62(101)78-51(30(5)6)63(102)80-18-12-15-42(80)60(99)74-39(21-48(90)91)57(96)79-52(31(7)8)64(103)104)76-44(84)24-67-54(93)36(16-17-46(86)87)71-56(95)37(19-33-22-66-35-14-11-10-13-34(33)35)73-59(98)41(27-82)75-58(97)40(26-81)70-43(83)23-68-55(94)38(20-47(88)89)72-53(92)32(9)65/h10-11,13-14,22,28-32,36-42,49-52,66,81-82H,12,15-21,23-27,65H2,1-9H3,(H,67,93)(H,68,94)(H,69,100)(H,70,83)(H,71,95)(H,72,92)(H,73,98)(H,74,99)(H,75,97)(H,76,84)(H,77,85)(H,78,101)(H,79,96)(H,86,87)(H,88,89)(H,90,91)(H,103,104)/t32-,36-,37-,38-,39-,40-,41-,42-,49-,50-,51-,52-/m0/s1
InChIKey
AYMGCOQOTSECLR-JHRUTCCQSA-N
Chemical Structure
2D Structure
2D structure of IRBP derived peptide, R16
CAS: 145821-83-6
CID: 16139473
Formula: C64H96N16O24
MW: 1473.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1473.5
XLogP3-6.2
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count25
Rotatable Bond Count43
Exact Mass1472.67833799
Monoisotopic Mass1472.67833799
Topological Polar Surface Area630 Ų
Heavy Atom Count104
Formal Charge0
Complexity3120
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes