BioLiP

PDB

BioLiP

PDB CCD ID:

BGR

Number of entries in BioLiP:

Chemical formula:

C10 H16 B N5 O6 P

InChI:

InChI=1S/C10H16BN5O6P/c11-23(19,20)21-2-5-4(17)1-6(22-5)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,11H3,(H,19,20)(H3,12,14,15,18)/q-1/t4-,5+,6+/m0/s1

InChIKey:

OGYNVDIIXYYPGI-KVQBGUIXSA-N

SMILES:

Software	SMILES
CACTVS 3.370	[BH3-][P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
CACTVS 3.370	[BH3-][P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 1.7.0	[BH3-]P(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O
OpenEye OEToolkits 1.7.0	[BH3-]P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O

Name:

[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide

ZINC:

ZINC000263620836

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).