BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQN

Number of entries in BioLiP:

Chemical formula:

C10 H14 N5 O6 P S

InChI:

InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)20-10)21-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6+,7+,10+/m0/s1

InChIKey:

GJFFFGIFPPIFQW-HGOUYRHRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO)[C@@H](O[P](O)(S)=O)[C@H]3O
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)OP(=O)(O)S)O)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(S)=O)[CH]3O
ACDLabs 12.01	O=P(O)(S)OC1C(CO)OC(n2cnc3c(N)ncnc32)C1O
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)S)O)N

Name:

9-{3-O-[(S)-thiophosphono]-alpha-L-lyxofuranosyl}-9H-purin-6-amine

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).