BioLiP

PDB

BioLiP

PDB CCD ID:

S82

Number of entries in BioLiP:

Chemical formula:

C20 H26 N4 O2

InChI:

InChI=1S/C20H26N4O2/c1-13(2)18-22-19(26-23-18)15-8-10-24(11-9-15)20(25)21-17-12-16(17)14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,21,25)/t16-,17+/m1/s1

InChIKey:

WYQYSMZPAAVISB-SJORKVTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)c1nc(on1)C2CCN(CC2)C(=O)NC3CC3c4ccccc4
CACTVS 3.370	CC(C)c1noc(n1)[CH]2CCN(CC2)C(=O)N[CH]3C[CH]3c4ccccc4
CACTVS 3.370	CC(C)c1noc(n1)[C@H]2CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4
ACDLabs 12.01	O=C(NC2CC2c1ccccc1)N4CCC(c3nc(no3)C(C)C)CC4
OpenEye OEToolkits 1.7.0	CC(C)c1nc(on1)C2CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4

Name:

4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide

ChEMBL:

CHEMBL1615216

ZINC:

ZINC000064746663

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).