BioLiP

PDB

BioLiP

PDB CCD ID:

LEK

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 S

InChI:

InChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3

InChIKey:

BYZRRANZUUJGLQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
OpenEye OEToolkits 2.0.7	CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC

Name:

1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine

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).