BioLiP

PDB

BioLiP

PDB CCD ID:

QLG

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O4

InChI:

InChI=1S/C13H18N4O4/c1-7(2)5-9-13(21)17(6-11(19)20)12(16-9)8(14)3-4-10(15)18/h5,7,14H,3-4,6H2,1-2H3,(H2,15,18)(H,19,20)/b9-5+,14-8-

InChIKey:

XVNGQKZRCCJECM-AERIRECASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(CCC(=O)N)C1=NC(=CC(C)C)C(=O)N1CC(=O)O
OpenEye OEToolkits 1.5.0	[H]/N=C(/CCC(=O)N)\C1=NC(=CC(C)C)C(=O)N1CC(=O)O
CACTVS 3.341	CC(C)\C=C/1N=C(N(CC(O)=O)C/1=O)C(=N)CCC(N)=O
ACDLabs 10.04	O=C(N)CCC(=[N@H])C1=N/C(C(=O)N1CC(=O)O)=C/C(C)C
CACTVS 3.341	CC(C)C=C1N=C(N(CC(O)=O)C1=O)C(=N)CCC(N)=O

Name:

[(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPROPYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
CHROMOPHORE (GLN-LEU-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).