BioLiP

PDB

BioLiP

PDB CCD ID:

F7O

Number of entries in BioLiP:

Chemical formula:

C10 H15 N6 O6 P

InChI:

InChI=1S/C10H15N6O6P/c11-9-8-10(13-4-12-9)16(5-14-8)1-7(18)15-6(2-17)3-22-23(19,20)21/h4-6,17H,1-3H2,(H,15,18)(H2,11,12,13)(H2,19,20,21)/t6-/m1/s1

InChIKey:

QTPOROPTULPLNT-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CC(=O)N[C@H](CO)COP(=O)(O)O)N
CACTVS 3.385	Nc1ncnc2n(CC(=O)N[CH](CO)CO[P](O)(O)=O)cnc12
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CC(=O)NC(CO)COP(=O)(O)O)N
CACTVS 3.385	Nc1ncnc2n(CC(=O)N[C@H](CO)CO[P](O)(O)=O)cnc12

Name:

[(2R)-2-[2-(6-aminopurin-9-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate

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).