BioLiP

PDB

BioLiP

PDB CCD ID:

W08

Number of entries in BioLiP:

Chemical formula:

C16 H23 N7 O4

InChI:

InChI=1S/C16H23N7O4/c1-22-4-2-8(3-5-22)21-15(26)12-10(24)11(25)16(27-12)23-7-20-9-13(17)18-6-19-14(9)23/h6-8,10-12,16,24-25H,2-5H2,1H3,(H,21,26)(H2,17,18,19)/t10-,11+,12-,16+/m0/s1

InChIKey:

ROJYDYHGBJZLCS-MEQWQQMJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)NC(=O)C2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385	CN1CCC(CC1)NC(=O)[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385	CN1CCC(CC1)NC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

Name:

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide;
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-N-(1-methyl-4-piperidinyl)tetrahydro-2-furancarboxamide;
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide

ChEMBL:

CHEMBL5282296

ZINC:

ZINC000257299025

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).