Apo-heterobactin S2

Details

• Internal ID: f162088f-c8d3-4634-bd5b-e79d2dad5047
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: N-[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulfonylbenzamide
• InChI: InChI=1S/C28H35N7O12S/c1-48(46,47)19-10-9-15(22(39)23(19)40)24(41)33-16(26(43)31-13-20(37)32-17-7-4-12-35(45)27(17)44)6-3-11-30-28(29)34-25(42)14-5-2-8-18(36)21(14)38/h2,5,8-10,16-17,36,38-40,45H,3-4,6-7,11-13H2,1H3,(H,31,43)(H,32,37)(H,33,41)(H3,29,30,34,42)/t16-,17+/m1/s1
• InChI Key: PWKIBNJRODWPRK-SJORKVTESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅N₇O₁₂S
• Molecular Weight: 693.70 g/mol
• Exact Mass: 693.20644075 g/mol
• Topological Polar Surface Area (TPSA): 319.00 Ų
• XlogP: 0.00

Synonyms

• (2R)-2-(((2,3-dihydroxy-4-methanesulfonylphenyl)(hydroxy)methylidene)amino)-5-(((((2,3-dihydroxyphenyl)(hydroxy)methylidene)amino)methanimidoyl)amino)-N-((((3S)-1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl)methyl)pentanimidate
• (2R)-2-(((2,3-dihydroxy-4-methanesulphonylphenyl)(hydroxy)methylidene)amino)-5-(((((2,3-dihydroxyphenyl)(hydroxy)methylidene)amino)methanimidoyl)amino)-N-((((3S)-1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl)methyl)pentanimidate
• (2R)-2-(((2,3-dihydroxy-4-methanesulphonylphenyl)(hydroxy)methylidene)amino)-5-(((((2,3-dihydroxyphenyl)(hydroxy)methylidene)amino)methanimidoyl)amino)-N-((((3S)-1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl)methyl)pentanimidic acid
• (2R)-2-{[(2,3-dihydroxy-4-methanesulfonylphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidate
• (2R)-2-{[(2,3-dihydroxy-4-methanesulphonylphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidate
• (2R)-2-{[(2,3-dihydroxy-4-methanesulphonylphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid
• N-((2R)-5-((amino-((2,3-dihydroxybenzoyl)amino)methylidene)amino)-1-((2-(((3S)-1-hydroxy-2-oxopiperidin-3-yl)amino)-2-oxoethyl)amino)-1-oxopentan-2-yl)-2,3-dihydroxy-4-methylsulfonylbenzamide
• N-[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulfonylbenzamide
• RefChem:113472
• CHEBI:207924
• N-[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulonylbenzamide

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
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.61%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.40%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.32%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	94.46%	95.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.87%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.36%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.32%	94.45%
CHEMBL3729	P22748	Carbonic anhydrase IV	92.91%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.84%	90.08%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	92.28%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.49%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.40%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.87%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.01%	99.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.81%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.69%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.40%	94.33%
CHEMBL3384	Q16512	Protein kinase N1	89.30%	80.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.49%	98.33%
CHEMBL4608	P33032	Melanocortin receptor 5	88.47%	97.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.42%	82.69%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.76%	96.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.06%	83.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.80%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.83%	82.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.19%	100.00%
CHEMBL5028	O14672	ADAM10	83.71%	97.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.22%	99.18%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.99%	96.90%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.78%	98.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.71%	91.03%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.65%	95.52%
CHEMBL340	P08684	Cytochrome P450 3A4	82.44%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	82.43%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.08%	95.58%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.98%	89.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.77%	96.47%
CHEMBL261	P00915	Carbonic anhydrase I	80.12%	96.76%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.06%	89.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588127
• LOTUS: LTS0132888
• wikiData: Q105215880