BioLiP

PDB

BioLiP

PDB CCD ID:

NI4

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O2

InChI:

InChI=1S/C22H23N3O2/c1-24(14-15-26)19-11-8-18(9-12-19)16-20-22(27)25(2)21(23-20)13-10-17-6-4-3-5-7-17/h3-13,16,26H,14-15H2,1-2H3/b13-10+,20-16-

InChIKey:

ZFOXSTQDZTYDAX-GHAMAFACSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=NC(=Cc2ccc(cc2)N(C)CCO)C1=O)C=Cc3ccccc3
CACTVS 3.385	CN(CCO)c1ccc(cc1)\C=C2/N=C(/C=C/c3ccccc3)N(C)C2=O
OpenEye OEToolkits 2.0.7	CN1C(=N/C(=C\c2ccc(cc2)N(C)CCO)/C1=O)/C=C/c3ccccc3
CACTVS 3.385	CN(CCO)c1ccc(cc1)C=C2N=C(C=Cc3ccccc3)N(C)C2=O

Name:

(5~{Z})-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-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).