BioLiP

PDB

BioLiP

PDB CCD ID:

7BK

Number of entries in BioLiP:

Chemical formula:

C20 H19 F N2 O2

InChI:

InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m0/s1

InChIKey:

WMVNTKWNIVSPIC-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3
CACTVS 3.385	C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
CACTVS 3.385	C[C@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
OpenEye OEToolkits 2.0.6	C[C@@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3

Name:

2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

ChEMBL:

CHEMBL3924430

ZINC:

ZINC000584905464

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).