BioLiP

PDB

BioLiP

PDB CCD ID:

YJ3

Number of entries in BioLiP:

Chemical formula:

C19 H18 N6 O2

InChI:

InChI=1S/C19H18N6O2/c1-2-12(10-15(3-1)26-14-6-8-20-9-7-14)18-16-11-13(19-21-24-25-22-19)4-5-17(16)23-27-18/h1-5,10-11,14,20H,6-9H2,(H,21,22,24,25)

InChIKey:

FXFKJFJHJWBHQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(ccc2noc(c12)c1cccc(OC2CCNCC2)c1)c1n[NH]nn1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OC2CCNCC2)c3c4cc(ccc4no3)c5n[nH]nn5
CACTVS 3.385	C1CC(CCN1)Oc2cccc(c2)c3onc4ccc(cc34)c5n[nH]nn5

Name:

(3P,5P)-3-{3-[(piperidin-4-yl)oxy]phenyl}-5-(2H-tetrazol-5-yl)-2,1-benzoxazole

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).