BioLiP

PDB

BioLiP

PDB CCD ID:

QFG

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O4

InChI:

InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+

InChIKey:

IGVCVMFOYFLVPY-INQCZNILSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	[H]/N=C(\CCC(=O)N)/C1=N/C(=C/c2ccccc2)/C(=O)N1CC(=O)O
CACTVS 3.370	NC(=O)CCC(=N)C1=NC(=Cc2ccccc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C=C2C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)O
ACDLabs 12.01	O=C1C(\N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2
CACTVS 3.370	NC(=O)CCC(=N)C1=NC(=C/c2ccccc2)/C(=O)N1CC(O)=O

Name:

{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
CHROMOPHORE (GLN-PHE-GLY)

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).