BioLiP

PDB

BioLiP

PDB CCD ID:

A1I3I

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O

InChI:

InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2/t8-/m1/s1

InChIKey:

IMZWSOSYNFVECD-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CC[C@@H](OC1)n2cccn2
OpenEye OEToolkits 2.0.7	c1cnn(c1)[C@H]2CCCCO2
OpenEye OEToolkits 2.0.7	c1cnn(c1)C2CCCCO2
CACTVS 3.385	C1CC[CH](OC1)n2cccn2

Name:

1-[(2~{R})-oxan-2-yl]pyrazole

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).