BioLiP

PDB

BioLiP

PDB CCD ID:

F7H

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O4

InChI:

InChI=1S/C13H17N3O4/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,19)10(12)20-8/h5,7-8,10,18-19H,2-4H2,1H3,(H2,14,15,17)/t7-,8-,10+,12+,13-/m1/s1

InChIKey:

GKRDGXCEGWQOOW-ZIDZYHNGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=CN(C(=O)N=C1N)C2CC3(CC4CC4(C3O2)O)O
CACTVS 3.385	CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O)[C@H]3O2)C(=O)N=C1N
CACTVS 3.385	CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O)[CH]3O2)C(=O)N=C1N
OpenEye OEToolkits 2.0.6	CC1=CN(C(=O)N=C1N)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)O)O

Name:

4-azanyl-1-[(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]-5-methyl-pyrimidin-2-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).