BioLiP

PDB

BioLiP

PDB CCD ID:

A1CCQ

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O3

InChI:

InChI=1S/C9H12N2O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5,10H2,(H,13,14)/t8-/m0/s1

InChIKey:

XJPHGGXFBWOHFL-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Oc1ccc(CC(NN)C(=O)O)cc1
CACTVS 3.385	NN[C@@H](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC(C(=O)O)NN)O
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C[C@@H](C(=O)O)NN)O
CACTVS 3.385	NN[CH](Cc1ccc(O)cc1)C(O)=O

Name:

(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoic acid

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).