BioLiP

PDB

BioLiP

PDB CCD ID:

HH3

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O4

InChI:

InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)/t8-/m0/s1

InChIKey:

GCWCVCCEIQXUQU-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(=O)N[C@H](C(=O)O)O
ACDLabs 10.04	O=C(NC(O)C(=O)O)c1ccccc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(=O)NC(C(=O)O)O
CACTVS 3.341	O[CH](NC(=O)c1ccccc1)C(O)=O
CACTVS 3.341	O[C@H](NC(=O)c1ccccc1)C(O)=O

Name:

(2S)-hydroxy[(phenylcarbonyl)amino]ethanoic acid;
alpha-hydroxyhippuric acid

ZINC:

ZINC000000119975

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).