BioLiP

PDB

BioLiP

PDB CCD ID:

CRQ

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O5

InChI:

InChI=1S/C16H16N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,17,21H,5-6,8H2,(H2,18,22)(H,23,24)/b12-7-,17-11+

InChIKey:

AKDAWRYTXGWULZ-KAOAWJDNSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)CCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1/C=C\2/C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)O)O
CACTVS 3.370	NC(=O)CCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)O)O
ACDLabs 12.01	O=C1C(\N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C\c2ccc(O)cc2

Name:

[2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID;
CHROMOPHORE (GLN-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).