BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8V

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl N2 O

InChI:

InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1

InChIKey:

MKTAGSRKQIGEBH-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(OC[C@@H]2CCN2)cn1
OpenEye OEToolkits 2.0.7	c1cc(ncc1OC[C@@H]2CCN2)Cl
OpenEye OEToolkits 2.0.7	c1cc(ncc1OCC2CCN2)Cl
CACTVS 3.385	Clc1ccc(OC[CH]2CCN2)cn1

Name:

5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine

ChEMBL:

CHEMBL439766

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).