BioLiP

PDB

BioLiP

PDB CCD ID:

NRP

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O4

InChI:

InChI=1S/C17H19N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,8,10,18,21H,7,9H2,1-2H3,(H,22,23)/b14-8+,18-13+

InChIKey:

BJIZAOIYQSFLFE-VHQTWSSFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C(\CC(C)C)/C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O
CACTVS 3.370	CC(C)CC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
ACDLabs 12.01	O=C1C(\N=C(C(=[N@H])CC(C)C)N1CC(=O)O)=C/c2ccc(O)cc2
CACTVS 3.370	CC(C)CC(=N)C1=NC(=C/c2ccc(O)cc2)/C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.0	CC(C)CC(=N)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O

Name:

{4-[(4-hydroxyphenyl)methylidene]-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
CHROMOPHORE (LEU-TYR-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).