BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJF

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O4

InChI:

InChI=1S/C13H14N4O4/c14-5-11-16-9(13(21)17(11)6-12(19)20)4-7-1-2-10(18)8(15)3-7/h1-4,18H,5-6,14-15H2,(H,19,20)/b9-4-

InChIKey:

PJDPWFYOLRZAMD-WTKPLQERSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCC1=NC(=Cc2ccc(O)c(N)c2)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)N)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)CN)CC(=O)O)N)O
CACTVS 3.385	NCC1=NC(=C\c2ccc(O)c(N)c2)/C(=O)N1CC(O)=O

Name:

2-[(4Z)-2-(aminomethyl)-4-[(3-azanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
GLYCEROL

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).