BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWQ

Number of entries in BioLiP:

Chemical formula:

C9 H9 N3 O3

InChI:

InChI=1S/C9H9N3O3/c1-5-3-7(13)12-8(11-5)6(4-10-12)9(14)15-2/h3-4,13H,1-2H3

InChIKey:

GISGVQCKVJJCFU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(n2c(n1)c(cn2)C(=O)OC)O
ACDLabs 12.01	O=C(OC)c1cnn2c(O)cc(C)nc12
CACTVS 3.385	COC(=O)c1cnn2c(O)cc(C)nc12

Name:

methyl (8S)-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

ChEMBL:

CHEMBL1454050

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).