BioLiP

PDB

BioLiP

PDB CCD ID:

A1ADW

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O2

InChI:

InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

InChIKey:

NHBKDLSKDKUGSB-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1C[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccccc1C[C@@H](C(=O)O)N
CACTVS 3.385	Cc1ccccc1C[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccccc1CC(C(=O)O)N
ACDLabs 12.01	NC(Cc1ccccc1C)C(=O)O

Name:

(2S)-2-amino-3-(2-methylphenyl)propane-1,1-diol

ChEMBL:

CHEMBL3808775

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).