BioLiP

PDB

BioLiP

PDB CCD ID:

CWA

Number of entries in BioLiP:

Chemical formula:

C15 H14 F2 N2 O2

InChI:

InChI=1S/C15H14F2N2O2/c1-15(2)12(19-8-18-7-11(19)13(16)17)9-5-3-4-6-10(9)14(20)21-15/h3-8,12-13H,1-2H3/t12-/m1/s1

InChIKey:

LAMQMSRGFJHTEW-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C(F)F
ACDLabs 12.01	c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3C(F)F
CACTVS 3.385	CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C(F)F
OpenEye OEToolkits 2.0.6	CC1(C(c2ccccc2C(=O)O1)n3cncc3C(F)F)C
OpenEye OEToolkits 2.0.6	CC1([C@@H](c2ccccc2C(=O)O1)n3cncc3C(F)F)C

Name:

(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one

ChEMBL:

CHEMBL4072669

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).