BioLiP

PDB

BioLiP

PDB CCD ID:

7W8

Number of entries in BioLiP:

Chemical formula:

C18 H17 F N4

InChI:

InChI=1S/C18H17FN4/c1-23(2)10-11-3-6-16(19)14(7-11)12-4-5-13-15(9-20)18(21)22-17(13)8-12/h3-8,22H,10,21H2,1-2H3

InChIKey:

GRLWZOYXIMBFRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)N)F
CACTVS 3.385	CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)c3C#N)c2

Name:

2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile;
2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H-indole-3-carbonitrile

ChEMBL:

CHEMBL5279025

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).