BioLiP

PDB

BioLiP

PDB CCD ID:

XO3

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O2

InChI:

InChI=1S/C15H18N2O2/c18-15-10-14(19-17-15)12-6-7-16-13(9-12)8-11-4-2-1-3-5-11/h1-5,10,12-13,16H,6-9H2,(H,17,18)/t12-,13-/m0/s1

InChIKey:

LNFPEBXLWIXQLF-STQMWFEESA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NOC(=C1)[CH]2CCN[CH](C2)Cc3ccccc3
CACTVS 3.385	O=C1NOC(=C1)[C@H]2CCN[C@H](C2)Cc3ccccc3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C[C@H]2C[C@H](CCN2)C3=CC(=O)NO3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CC2CC(CCN2)C3=CC(=O)NO3
ACDLabs 12.01	O=C1C=C(ON1)C3CCNC(Cc2ccccc2)C3

Name:

5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one

ChEMBL:

CHEMBL3287849

ZINC:

ZINC000098209612

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).