BioLiP

PDB

BioLiP

PDB CCD ID:

O15

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O3

InChI:

InChI=1S/C12H15N3O3/c1-12(2,11(16)17)18-15-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H3,13,14)(H,16,17)/b15-7+

InChIKey:

XNCYVTKDNMFVND-VIZOYTHASA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)(ON=Cc1ccc(cc1)C(N)=N)C(O)=O
CACTVS 3.352	CC(C)(O/N=C/c1ccc(cc1)C(N)=N)C(O)=O
ACDLabs 11.02	O=C(O)C(O\N=C\c1ccc(C(=[N@H])N)cc1)(C)C
OpenEye OEToolkits 1.7.0	[H]/N=C(/c1ccc(cc1)/C=N/OC(C)(C)C(=O)O)\N
OpenEye OEToolkits 1.7.0	CC(C)(C(=O)O)ON=Cc1ccc(cc1)C(=N)N

Name:

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

ZINC:

ZINC000058638860

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).