BioLiP

PDB

BioLiP

PDB CCD ID:

1I4

Number of entries in BioLiP:

Chemical formula:

C12 H19 N6 O5 P

InChI:

InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1

InChIKey:

KATXUXXXPKCCGG-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
CACTVS 3.385	C[CH](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
OpenEye OEToolkits 2.0.7	CC(Cn1cnc2c1ncnc2N)N(CCP(=O)(O)O)CC(=O)O
OpenEye OEToolkits 2.0.7	C[C@H](Cn1cnc2c1ncnc2N)N(CCP(=O)(O)O)CC(=O)O

Name:

(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine

ChEMBL:

CHEMBL4870101

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).