BioLiP

PDB

BioLiP

PDB CCD ID:

UTV

Number of entries in BioLiP:

Chemical formula:

C18 H17 F2 N O2

InChI:

InChI=1S/C18H17F2NO2/c1-18(2)16(22)13-8-4-5-9-14(13)21(18)11-12-7-3-6-10-15(12)23-17(19)20/h3-10,17H,11H2,1-2H3

InChIKey:

BSVSFPVFEQPRJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3(CN2C(C(c1ccccc12)=O)(C)C)ccccc3OC(F)F
OpenEye OEToolkits 2.0.7	CC1(C(=O)c2ccccc2N1Cc3ccccc3OC(F)F)C
CACTVS 3.385	CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O

Name:

1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one

ChEMBL:

CHEMBL4779860

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).