BioLiP

PDB

BioLiP

PDB CCD ID:

F7K

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O4

InChI:

InChI=1S/C13H15N5O4/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,21)10(12)22-6/h4-6,10,20-21H,1-3H2,(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1

InChIKey:

AFXULUSIHCQUMJ-CFFIBIDHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O)[CH]4O3
OpenEye OEToolkits 2.0.6	c1nc2c(n1[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)O)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O)[C@H]4O3
OpenEye OEToolkits 2.0.6	c1nc2c(n1C3CC4(CC5CC5(C4O3)O)O)N=C(NC2=O)N

Name:

2-azanyl-9-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{H}-purin-6-one

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).