BioLiP

PDB

BioLiP

PDB CCD ID:

LKE

Number of entries in BioLiP:

Chemical formula:

C13 H12 N6 O3

InChI:

InChI=1S/C13H12N6O3/c14-6-11-16-10(13(22)19(11)7-12(20)21)5-8-1-3-9(4-2-8)17-18-15/h1-5H,6-7,14H2,(H,20,21)/b10-5-

InChIKey:

LLZZHPRLBAOKOQ-YHYXMXQVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C\2/C(=O)N(C(=N2)CN)CC(=O)O)N=[N+]=[N-]
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)N=[N+]=[N-]
CACTVS 3.385	NCC1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O
CACTVS 3.385	NCC1=N\C(=C/c2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O

Name:

2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic 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).