BioLiP

PDB

BioLiP

PDB CCD ID:

A1AW7

Number of entries in BioLiP:

Chemical formula:

C9 H12 Br N O

InChI:

InChI=1S/C9H12BrNO/c1-11(2)6-7-5-8(12)3-4-9(7)10/h3-5,12H,6H2,1-2H3

InChIKey:

ZOJBOFJPDLZFEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)Cc1cc(ccc1Br)O
CACTVS 3.385	CN(C)Cc1cc(O)ccc1Br
ACDLabs 12.01	Brc1ccc(O)cc1CN(C)C

Name:

4-bromo-3-[(dimethylamino)methyl]phenol

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).