BioLiP

PDB

BioLiP

PDB CCD ID:

O09

Number of entries in BioLiP:

Chemical formula:

C10 H11 N3 O3

InChI:

InChI=1S/C10H11N3O3/c11-10(12)8-3-1-7(2-4-8)5-13-16-6-9(14)15/h1-5H,6H2,(H3,11,12)(H,14,15)/b13-5+

InChIKey:

ZLBUXZJWFUDICQ-WLRTZDKTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(ccc1C=NOCC(=O)O)C(=N)N
OpenEye OEToolkits 1.7.0	[H]/N=C(/c1ccc(cc1)/C=N/OCC(=O)O)\N
CACTVS 3.352	NC(=N)c1ccc(cc1)C=NOCC(O)=O
CACTVS 3.352	NC(=N)c1ccc(cc1)/C=N/OCC(O)=O
ACDLabs 11.02	O=C(O)CO\N=C\c1ccc(C(=[N@H])N)cc1

Name:

(E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid

ZINC:

ZINC000058638995

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).