Dipeptide Nikkomycins X & Z

Details

• Internal ID: 793d710e-8dd2-47a1-b6e4-c86da0f74ed9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[(3R,4S,5R)-5-(5-acetyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]acetic acid;(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• SMILES (Canonical): CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N.CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C(=O)C)O)O)C(=O)O)N
• SMILES (Isomeric): C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N.C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H](C2[C@@H]([C@@H]([C@@H](O2)N3C=C(NC3=O)C(=O)C)O)O)C(=O)O)N
• InChI: InChI=1S/C21H27N5O10.C20H25N5O10/c1-7(14(29)10-4-3-9(28)5-23-10)12(22)18(32)25-13(20(33)34)17-15(30)16(31)19(36-17)26-6-11(8(2)27)24-21(26)35;1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h3-7,12-17,19,28-31H,22H2,1-2H3,(H,24,35)(H,25,32)(H,33,34);2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,12-,13-,14-,15+,16-,17?,19+;7-,11-,12-,13-,14-,15+,16+,18?/m00/s1
• InChI Key: QDAIYQVHRAXGHM-JNQRGOMTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₂N₁₀O₂₀
• Molecular Weight: 1004.90 g/mol
• Exact Mass: 1004.33593409 g/mol
• Topological Polar Surface Area (TPSA): 490.00 Ų
• XlogP: 0.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.54%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	97.28%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.37%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.30%	93.10%
CHEMBL4040	P28482	MAP kinase ERK2	94.98%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.23%	92.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.60%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.88%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.23%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.86%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.75%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.66%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.59%	99.15%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.09%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.41%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.14%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	83.84%	98.59%
CHEMBL2535	P11166	Glucose transporter	83.21%	98.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.94%	95.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.78%	93.56%
CHEMBL3384	Q16512	Protein kinase N1	82.40%	80.71%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	81.17%	100.00%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	80.99%	99.23%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.67%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.46%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 456580
• LOTUS: LTS0081477
• wikiData: Q105218693