BioLiP

PDB

BioLiP

PDB CCD ID:

1IO

Number of entries in BioLiP:

Chemical formula:

C10 H14 N5 O6 P

InChI:

InChI=1S/C10H14N5O6P/c11-8-7-9(13-4-12-8)15(5-14-7)1-2-21-6(10(16)17)3-22(18,19)20/h4-6H,1-3H2,(H,16,17)(H2,11,12,13)(H2,18,19,20)/t6-/m1/s1

InChIKey:

AGUNSWPLTCYYSO-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(CCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CCO[C@H](CP(=O)(O)O)C(=O)O)N
CACTVS 3.385	Nc1ncnc2n(CCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CCOC(CP(=O)(O)O)C(=O)O)N

Name:

(S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid

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).