BioLiP

PDB

BioLiP

PDB CCD ID:

WN9

Number of entries in BioLiP:

Chemical formula:

C15 H23 N6 O8 P

InChI:

InChI=1S/C15H23N6O8P/c1-6(2)8(16)15(24)29-30(25,26)27-3-7-10(22)11(23)14(28-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-8,10-11,14,22-23H,3,16H2,1-2H3,(H,25,26)(H2,17,18,19)/t7-,8+,10-,11-,14-/m1/s1

InChIKey:

KAVINRUMCQFLGF-NIXGFCADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.385	CC(C)[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385	CC(C)[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N

Name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-3-methyl-butanoate;
Valyl adenylate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).