BioLiP

PDB

BioLiP

PDB CCD ID:

XRT

Number of entries in BioLiP:

Chemical formula:

C20 H22 Br N3 O

InChI:

InChI=1S/C20H22BrN3O/c1-22-20(25)10-11-24-14-16(18-4-2-3-5-19(18)24)13-23-12-15-6-8-17(21)9-7-15/h2-9,14,23H,10-13H2,1H3,(H,22,25)

InChIKey:

KSZKVCZXASDIAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)CCn1cc(c2c1cccc2)CNCc3ccc(cc3)Br
CACTVS 3.385	CNC(=O)CCn1cc(CNCc2ccc(Br)cc2)c3ccccc13
ACDLabs 12.01	Brc1ccc(cc1)CNCc1cn(CCC(=O)NC)c2ccccc21

Name:

3-[3-({[(4-bromophenyl)methyl]amino}methyl)-1H-indol-1-yl]-N-methylpropanamide

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).