BioLiP

PDB

BioLiP

PDB CCD ID:

W93

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O2

InChI:

InChI=1S/C9H13NO2/c1-12-8-4-2-3-7(5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3/t9-/m0/s1

InChIKey:

HAHLSZOSVFWLMM-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1)[C@@H](N)CO
OpenEye OEToolkits 2.0.7	COc1cccc(c1)C(CO)N
OpenEye OEToolkits 2.0.7	COc1cccc(c1)[C@H](CO)N
ACDLabs 12.01	COc1cc(ccc1)C(N)CO
CACTVS 3.385	COc1cccc(c1)[CH](N)CO

Name:

(2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol

ZINC:

ZINC000036949536

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).