BioLiP

PDB

BioLiP

PDB CCD ID:

6LY

Number of entries in BioLiP:

Chemical formula:

C8 H10 Br N O

InChI:

InChI=1S/C8H10BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1

InChIKey:

RETMUAMXYIIWAQ-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[CH](O)c1ccc(Br)cc1
ACDLabs 12.01	c1cc(ccc1Br)C(CN)O
OpenEye OEToolkits 2.0.4	c1cc(ccc1C(CN)O)Br
OpenEye OEToolkits 2.0.4	c1cc(ccc1[C@@H](CN)O)Br
CACTVS 3.385	NC[C@@H](O)c1ccc(Br)cc1

Name:

(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol

ZINC:

ZINC000012336308

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).