BioLiP

PDB

BioLiP

PDB CCD ID:

X5R

Number of entries in BioLiP:

Chemical formula:

C15 H12 F2 N2 O4

InChI:

InChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-

InChIKey:

LXQQJPJEYBZZSO-ZDVGJPJSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=C/C(=O)OC
ACDLabs 12.01	O=C1C(=C\c2cc(F)c(O)c(F)c2)\N=C(/C=C/C(=O)OC)N1C
CACTVS 3.385	COC(=O)\C=C\C1=NC(=C\c2cc(F)c(O)c(F)c2)/C(=O)N1C
CACTVS 3.385	COC(=O)C=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C
OpenEye OEToolkits 2.0.7	CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)OC

Name:

methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate

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).