BioLiP

PDB

BioLiP

PDB CCD ID:

F9E

Number of entries in BioLiP:

Chemical formula:

C14 H22 N6 O5

InChI:

InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-/m0/s1

InChIKey:

WPVFJKSGQUFQAP-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)C(C(=O)OCC(CO)OCn1cnc2c1NC(=NC2=O)N)N
CACTVS 3.385	CC(C)[CH](N)C(=O)OC[CH](CO)OCn1cnc2C(=O)N=C(N)Nc12
CACTVS 3.385	CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2C(=O)N=C(N)Nc12
OpenEye OEToolkits 2.0.6	CC(C)[C@@H](C(=O)OC[C@H](CO)OCn1cnc2c1NC(=NC2=O)N)N

Name:

[(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate

ChEMBL:

CHEMBL400177

ZINC:

ZINC000001995484

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).