BioLiP

PDB

BioLiP

PDB CCD ID:

RE5

Number of entries in BioLiP:

Chemical formula:

C14 H21 N6 O7 P

InChI:

InChI=1S/C14H21N6O7P/c1-8(4-20-6-18-11-12(15)16-5-17-13(11)20)27-7-28(25,26)19-9(14(23)24)2-3-10(21)22/h5-6,8-9H,2-4,7H2,1H3,(H,21,22)(H,23,24)(H2,15,16,17)(H2,19,25,26)/t8-,9+/m1/s1

InChIKey:

CIXAAKVRZFPIJB-BDAKNGLRSA-N

SMILES:

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

Name:

L-Glutamate Tenofovir;
(2~{S})-2-[[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-oxidanyl-phosphoryl]amino]pentanedioic acid

ChEMBL:

CHEMBL4797204

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).