BioLiP

PDB

BioLiP

PDB CCD ID:

TYW

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O3

InChI:

InChI=1S/C9H13NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8-9,11-13H,5,10H2/t8-/m0/s1

InChIKey:

APPGMLFFWAMCJO-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](Cc1ccc(O)cc1)C(O)O
OpenEye OEToolkits 1.7.2	c1cc(ccc1CC(C(O)O)N)O
OpenEye OEToolkits 1.7.2	c1cc(ccc1C[C@@H](C(O)O)N)O
ACDLabs 12.01	Oc1ccc(cc1)CC(N)C(O)O
CACTVS 3.370	N[C@@H](Cc1ccc(O)cc1)C(O)O

Name:

(2S)-2-amino-3-(4-hydroxyphenyl)propane-1,1-diol

ZINC:

ZINC000059869516

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).