BioLiP

PDB

BioLiP

PDB CCD ID:

5PG

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O3

InChI:

InChI=1S/C9H11NO3/c1-10-8(9(12)13)6-2-4-7(11)5-3-6/h2-5,8,10-11H,1H3,(H,12,13)/t8-/m0/s1

InChIKey:

IGBFTIYLYPOJFU-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CN[C@@H](c1ccc(cc1)O)C(=O)O
ACDLabs 10.04	O=C(O)C(NC)c1ccc(O)cc1
CACTVS 3.352	CN[CH](C(O)=O)c1ccc(O)cc1
CACTVS 3.352	CN[C@H](C(O)=O)c1ccc(O)cc1
OpenEye OEToolkits 1.6.1	CNC(c1ccc(cc1)O)C(=O)O

Name:

(2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid;
N-METHYL-4-HYDROXY-PHENYLGLYCINE

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).