Lys-CoA   Click here for help

GtoPdb Ligand ID: 7036

Synonyms: Ac-Lys(CoA)-NH2
Compound class: Peptide
Comment: Lys-CoA, a p300 histone acetyltransferase (HAT) inhibitor, is a simple peptide-co-enzyme A conjugate. See Lau et al. (2000) for structural details [2]. For a review of compounds being investigated as modulators of histone-modifying enzyme activity see [1].
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=CN=C3N)O1)O)OP(=O)(O)O)O)C(=O)N
Isomeric SMILES O[C@@H]1[C@H](OP(O)(O)=O)[C@H](O[C@H]1N2C3=NC=NC(N)=C3N=C2)COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSCC(NCCCC[C@@H](C(N)=O)NC(C)=O)=O)=O)=O)(O)=O)(O)=O
InChI InChI=1S/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19+,23+,24+,25-,30+/m0/s1
InChI Key YGZKIOPJGFQDSR-QGSWMBNESA-N
Classification Click here for help
Compound class Peptide
IUPAC Name Click here for help
[[(3R)-4-[[3-[2-[2-[[(5S)-5-acetamido-6-amino-6-oxohexyl]amino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Synonyms Click here for help
Ac-Lys(CoA)-NH2
Database Links Click here for help
BindingDB Ligand 50255529
ChEMBL Ligand CHEMBL505121
GtoPdb PubChem SID 178103615
PubChem CID 44571034
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UniChem Connectivity Search for chemical match using the InChIKey YGZKIOPJGFQDSR-QGSWMBNESA-N