5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine (Q27459220)

5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine (English)

19 October 2016

chemical formula

C₂₇H₄₆N₉O₁₁PS₂

1 reference

stated in

RCSB protein data bank

PDB ligand ID

DG9

16 February 2021

canonical SMILES

CC(C)C(C(CS(=O)(=O)NCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO[P+](=O)[O-])O)N

1 reference

5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine (English)

19 October 2016

isomeric SMILES

CC(C)[C@H]([C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P+](=O)[O-])O)N

1 reference

stated in

RCSB protein data bank

PDB ligand ID

DG9

InChI=1S/C27H46N9O11PS2/c1-14(2)18(28)16(49-8-7-30-17(37)5-6-31-25(41)22(40)27(3,4)11-46-48(42)43)10-50(44,45)35-9-15-20(38)21(39)26(47-15)36-13-34-19-23(29)32-12-33-24(19)36/h12-16,18,20-22,26,35,38-40H,5-11,28H2,1-4H3,(H,30,37)(H,31,41)(H2,29,32,33)/t15-,16+,18-,20-,21-,22+,26-/m1/s1

16 February 2021

Identifiers

InChI

1 reference

5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine (English)

NKPOAMLNYLWQKJ-AWSFPXBRSA-N

19 October 2016

InChIKey

1 reference

5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine (English)

19 October 2016

1 reference

5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine (English)

19 October 2016

1 reference

RCSB PDB - DG9 Ligand Summary Page (English)

stated in

RCSB protein data bank