BioLiP

PDB

BioLiP

PDB CCD ID:

XYG

Number of entries in BioLiP:

Chemical formula:

C14 H13 N3 O4

InChI:

InChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+

InChIKey:

FSJJUXNBJXUIPS-HUYCBWRHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
ACDLabs 10.04	O=C1C(\N=C(C(=[N@H])C)N1CC(=O)O)=C\c2ccc(O)cc2
OpenEye OEToolkits 1.5.0	[H]/N=C(\C)/C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O
CACTVS 3.341	CC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.5.0	[H]N=C(C)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O

Name:

[(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
CHROMOPHORE (DECARBOXYLATED ASP-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).