BioLiP

PDB

BioLiP

PDB CCD ID:

UQ4

Number of entries in BioLiP:

Chemical formula:

C9 H8 N4 O5

InChI:

InChI=1S/C9H8N4O5/c14-7(15)3-4-10-5-1-2-6(13(16)17)9-8(5)11-18-12-9/h1-2,10H,3-4H2,(H,14,15)

InChIKey:

MWTXZSDNHVFODA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(=O)(CCNc1c2c(c(cc1)N(=O)=O)non2)O
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1NCCC(=O)O)non2)N(=O)=O
CACTVS 3.385	OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O

Name:

N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine

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).