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MAGE-A3

CAT: 0466-SB184-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0466-SB184-1MGSize:1 mg
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Description
MAGE-A3 (195-203) peptide – IMPKAGLLI – Epitope of Melanoma Antigen Gene A3
CAS Number
171066-85-6
Sequence
IMPKAGLLI
Peptide Number
SB184

Chemical Information

CID 85144168
CAS Number171066-85-6
PubChem CID85144168
IUPAC Name2-[[2-[[2-[[2-[2-[[6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
Molecular FormulaC45H82N10O10S
Molecular Weight955.3
XLogP0.1
Topological Polar Surface Area339
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count31
Heavy Atom Count66
Formal Charge0
Complexity1620
SMILES
CCC(C)C(C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O)N
InChI
InChI=1S/C45H82N10O10S/c1-11-27(7)36(47)43(62)52-31(18-21-66-10)44(63)55-20-15-17-34(55)42(61)51-30(16-13-14-19-46)39(58)49-29(9)38(57)48-24-35(56)50-32(22-25(3)4)40(59)53-33(23-26(5)6)41(60)54-37(45(64)65)28(8)12-2/h25-34,36-37H,11-24,46-47H2,1-10H3,(H,48,57)(H,49,58)(H,50,56)(H,51,61)(H,52,62)(H,53,59)(H,54,60)(H,64,65)
InChIKey
OEJFMRDFTZRTQP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 85144168
CAS: 171066-85-6
CID: 85144168
Formula: C45H82N10O10S
MW: 955.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight955.3
XLogP30.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count31
Exact Mass954.59361002
Monoisotopic Mass954.59361002
Topological Polar Surface Area339 Ų
Heavy Atom Count66
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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