BioLiP

PDB

BioLiP

PDB CCD ID:

HPH

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O2

InChI:

InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1

InChIKey:

IFTWVTAUEXLCHB-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](Cc1ccccc1)C(O)O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC(C(O)O)N
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C[C@@H](C(O)O)N
CACTVS 3.370	N[CH](Cc1ccccc1)C(O)O
ACDLabs 12.01	OC(O)C(N)Cc1ccccc1

Name:

(2S)-2-amino-3-phenylpropane-1,1-diol;
(2S)-2-amino-3-phenylpropane-1,1-diol

DrugBank:

DB07910

ZINC:

ZINC000002046783

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).