BioLiP

PDB

BioLiP

PDB CCD ID:

D3P

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-/m1/s1

InChIKey:

HOOWCUZPEFNHDT-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](C(O)=O)c1cc(O)cc(O)c1
CACTVS 3.341	N[C@@H](C(O)=O)c1cc(O)cc(O)c1
OpenEye OEToolkits 1.5.0	c1c(cc(cc1O)O)[C@H](C(=O)O)N
ACDLabs 10.04	O=C(O)C(c1cc(O)cc(O)c1)N
OpenEye OEToolkits 1.5.0	c1c(cc(cc1O)O)C(C(=O)O)N

Name:

(2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID

ChEMBL:

CHEMBL74987

ZINC:

ZINC000002379561

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).