BioLiP

PDB

BioLiP

PDB CCD ID:

AI0

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O2

InChI:

InChI=1S/C17H14N2O2/c20-16-8-4-7-14-9-10-15(18-17(14)16)12-19(21)11-13-5-2-1-3-6-13/h1-10,12,20H,11H2/b19-12-

InChIKey:

SHXQVJVENHOUOF-UNOMPAQXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cccc2ccc(/C=[N+]([O-])/Cc3ccccc3)nc12
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[N+](=Cc2ccc3cccc(c3n2)O)[O-]
CACTVS 3.385	Oc1cccc2ccc(C=[N+]([O-])Cc3ccccc3)nc12
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C/[N+](=C/c2ccc3cccc(c3n2)O)/[O-]

Name:

1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide;
(Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide

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).