BioLiP

PDB

BioLiP

PDB CCD ID:

H40

Number of entries in BioLiP:

Chemical formula:

C16 H18 Br N3 O2 S

InChI:

InChI=1S/C16H18BrN3O2S/c1-2-16(22)19-11-3-5-12(6-4-11)23-13-9-14(17)20-15(10-13)18-7-8-21/h3-6,9-10,21H,2,7-8H2,1H3,(H,18,20)(H,19,22)

InChIKey:

CBJBUQFOVDHMPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1cc(Sc2ccc(NC(=O)CC)cc2)cc(NCCO)n1
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(cc1)Sc2cc(nc(c2)Br)NCCO
CACTVS 3.385	CCC(=O)Nc1ccc(Sc2cc(Br)nc(NCCO)c2)cc1

Name:

~{N}-[4-[2-bromanyl-6-(2-hydroxyethylamino)pyridin-4-yl]sulfanylphenyl]propanamide

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).