BioLiP

PDB

BioLiP

PDB CCD ID:

S4O

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O5

InChI:

InChI=1S/C13H13N3O5/c1-15-9-6-16(3-2-8(9)12(19)14-15)13(20)10-4-7(17)5-11(18)21-10/h4-5,17H,2-3,6H2,1H3,(H,14,19)

InChIKey:

JMIDLJFHIRGERG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(O)c2CCN(Cc12)C(=O)C3=CC(=CC(=O)O3)O
ACDLabs 12.01	OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O)c2CC1
OpenEye OEToolkits 2.0.7	Cn1c2c(c(n1)O)CCN(C2)C(=O)C3=CC(=CC(=O)O3)O

Name:

4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-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).