BioLiP

PDB

BioLiP

PDB CCD ID:

0EY

Number of entries in BioLiP:

Chemical formula:

C12 H15 N5 O6

InChI:

InChI=1S/C12H15N5O6/c18-5-7-9(20)10(21)11(23-7)17-4-6(14-15-17)3-16-2-1-8(19)13-12(16)22/h1-2,4,7,9-11,18,20-21H,3,5H2,(H,13,19,22)/t7-,9-,10+,11+/m0/s1

InChIKey:

HUSMKQOXUIOPRU-CPOMMVLXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6	c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=CC(=O)NC3=O
CACTVS 3.370	OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(CN3C=CC(=O)NC3=O)nn2
CACTVS 3.370	OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=CC(=O)NC3=O)nn2
ACDLabs 12.01	O=C1C=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O)CO

Name:

1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine

ZINC:

ZINC000095920654

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).