BioLiP

PDB

BioLiP

PDB CCD ID:

TKM

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O3

InChI:

InChI=1S/C9H12N2O3/c12-9(13)8-1-4-10-11(8)7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H,12,13)

InChIKey:

CXJSIUBTTAXWQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1ccnn1C1CCOCC1
OpenEye OEToolkits 2.0.7	c1cnn(c1C(=O)O)C2CCOCC2
CACTVS 3.385	OC(=O)c1ccnn1C2CCOCC2

Name:

1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid

ZINC:

ZINC000221435259

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).