Ligand Information
Ligand General Information | Top | |||
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Ligand ID |
LEP95V
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Ligand Name |
{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1-Butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5, 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-EN-9-YL}-carbamic acid tert-butyl ester
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Synonyms |
{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER; AXQ; 2f3e; AXQ093; CHEMBL377149; BDBM16084; trans-dithia macrocycle compound 42; Q27458118; {(E)-(3r,6s,9r)-3-[(1s,3r)-3-((S)-1 -Butylcarbamoyl-2-Methyl-Propylcarb Amoyl)-1-Hydroxy-Butyl]-6-Methyl-5,8-Dioxo-1,11-Dithia-4,7-Diaza-Cyclo Pentadec-13-En-9-Yl}-Carbamic Acid Tert-Butyl Ester; 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-en-9-yl}-carbamic acid tert-butyl ester{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5; tert-butyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate; tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-3-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
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Structure |
Download2D MOL
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Formula |
C31H55N5O7S2
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Canonical SMILES |
CCCCNC(=O)C(C(C)C)NC(=O)C(C)CC(C1CSCC=CCSCC(C(=O)NC(C(=O)N1)C)NC(=O)OC(C)(C)C)O
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InChI |
1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1
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InChIKey |
YFVXRNZNJJXEKV-DYASFXQMSA-N
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PubChem Compound ID |
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