BioLiP

PDB

BioLiP

PDB CCD ID:

S45

Number of entries in BioLiP:

Chemical formula:

C13 H14 Cl N3 O

InChI:

InChI=1S/C13H14ClN3O/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2/t10-/m1/s1

InChIKey:

ROGHUOMPUVCGAA-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2nc(on2)[C@@H]3CCCNC3)Cl
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2nc(on2)C3CCCNC3)Cl
CACTVS 3.341	Clc1ccc(cc1)c2noc(n2)[CH]3CCCNC3
CACTVS 3.341	Clc1ccc(cc1)c2noc(n2)[C@@H]3CCCNC3
ACDLabs 10.04	Clc3ccc(c1nc(on1)C2CCCNC2)cc3

Name:

(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine

ZINC:

ZINC000012114634

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).