BioLiP

PDB

BioLiP

PDB CCD ID:

S1Q

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O3

InChI:

InChI=1S/C19H17N3O3/c1-22-18(6-3-13-7-9-20-10-8-13)21-16(19(22)24)11-14-4-5-15(23)12-17(14)25-2/h3-12,23H,1-2H3/b6-3+,16-11-

InChIKey:

RULMUNSYCBDHEN-KCFSPJGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(O)ccc1C=C2N=C(C=Cc3ccncc3)N(C)C2=O
OpenEye OEToolkits 2.0.7	CN1C(=NC(=Cc2ccc(cc2OC)O)C1=O)C=Cc3ccncc3
OpenEye OEToolkits 2.0.7	CN1C(=N/C(=C\c2ccc(cc2OC)O)/C1=O)/C=C/c3ccncc3
CACTVS 3.385	COc1cc(O)ccc1\C=C2/N=C(/C=C/c3ccncc3)N(C)C2=O

Name:

(5~{Z})-5-[(2-methoxy-4-oxidanyl-phenyl)methylidene]-3-methyl-2-[(~{E})-2-pyridin-4-ylethenyl]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).