BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEN

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O3

InChI:

InChI=1S/C13H14N2O3/c16-12(10-4-2-1-3-5-10)14-6-7-15-11(8-14)9-18-13(15)17/h1-5,11H,6-9H2/t11-/m1/s1

InChIKey:

FNXRDCKOSXXTFN-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1OC[C@H]2CN(CCN12)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)N2CCN3C(C2)COC3=O
CACTVS 3.385	O=C1OC[CH]2CN(CCN12)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)N2CCN3[C@H](C2)COC3=O

Name:

(8~{a}~{R})-7-(phenylcarbonyl)-5,6,8,8~{a}-tetrahydro-1~{H}-[1,3]oxazolo[3,4-a]pyrazin-3-one

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).