BioLiP

PDB

BioLiP

PDB CCD ID:

V5S

Number of entries in BioLiP:

Chemical formula:

C8 H10 Br N O

InChI:

InChI=1S/C8H10BrNO/c9-7-1-3-8(4-2-7)10-5-6-11/h1-4,10-11H,5-6H2

InChIKey:

GYWMAZOWKOVMKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(CCO)c1ccc(Br)cc1
CACTVS 3.385	OCCNc1ccc(Br)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1NCCO)Br

Name:

2-[(4-bromophenyl)amino]ethan-1-ol

ZINC:

ZINC000013517873

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).