BioLiP

PDB

BioLiP

PDB CCD ID:

3FG

Number of entries in BioLiP:

Chemical formula:

C8 H9 N O4

InChI:

InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1

InChIKey:

HOOWCUZPEFNHDT-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1c(cc(cc1O)O)[C@@H](C(=O)O)N
CACTVS 3.370	N[CH](C(O)=O)c1cc(O)cc(O)c1
ACDLabs 12.01	O=C(O)C(c1cc(O)cc(O)c1)N
OpenEye OEToolkits 1.7.0	c1c(cc(cc1O)O)C(C(=O)O)N
CACTVS 3.370	N[C@H](C(O)=O)c1cc(O)cc(O)c1

Name:

(2S)-amino(3,5-dihydroxyphenyl)ethanoic acid

ChEMBL:

CHEMBL39221

DrugBank:

DB04228

ZINC:

ZINC000000968043

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).