BioLiP

PDB

BioLiP

PDB CCD ID:

9LW

Number of entries in BioLiP:

Chemical formula:

C23 H28 N4 O3

InChI:

InChI=1S/C23H28N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,15-16,18-19H,3,10-11,14,17H2,1-2H3/b25-18-

InChIKey:

JVWDSRHSJUZDAL-BWAHOGKJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCO\N=C/c1ccc(OCC[C@@H](C)CCN2C=CN(C2=O)c3ccncc3)cc1
OpenEye OEToolkits 2.0.6	CCON=Cc1ccc(cc1)OCCC(C)CCN2C=CN(C2=O)c3ccncc3
CACTVS 3.385	CCON=Cc1ccc(OCC[CH](C)CCN2C=CN(C2=O)c3ccncc3)cc1

Name:

1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-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).