BioLiP

PDB

BioLiP

PDB CCD ID:

68P

Number of entries in BioLiP:

Chemical formula:

C20 H21 F N2 O

InChI:

InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

InChIKey:

WSEQXVZVJXJVFP-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
CACTVS 3.385	CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
CACTVS 3.385	CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
OpenEye OEToolkits 2.0.4	CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
ACDLabs 12.01	c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C

Name:

(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

ChEMBL:

CHEMBL1508

DrugBank:

DB01175

ZINC:

ZINC000003800706

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).