BioLiP

PDB

BioLiP

PDB CCD ID:

AOY

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O2

InChI:

InChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+

InChIKey:

OFOTXGOGHOCRQE-MDZDMXLPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)NC=C2CCCOC2=O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)N/C=C/2\CCCOC2=O
ACDLabs 12.01	N(c1ccccc1)/C=C2\CCCOC2=O
CACTVS 3.385	O=C1OCCC\C1=C/Nc2ccccc2
CACTVS 3.385	O=C1OCCCC1=CNc2ccccc2

Name:

(3E)-3-[(phenylamino)methylidene]oxan-2-one

ChEMBL:

CHEMBL4209934

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).