BioLiP

PDB

BioLiP

PDB CCD ID:

CH7

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O4

InChI:

InChI=1S/C17H17N3O4/c21-12-6-4-11(5-7-12)9-14-17(24)20(10-15(22)23)16(19-14)13-3-1-2-8-18-13/h4-7,9,21H,1-3,8,10H2,(H,22,23)/b14-9-

InChIKey:

KWTZIKNBXSFKTQ-ZROIWOOFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1C3=NCCCC3
OpenEye OEToolkits 1.5.0	c1cc(ccc1C=C2C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O
CACTVS 3.341	OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C3=NCCCC3
ACDLabs 10.04	O=C2C(\N=C(C1=NCCCC1)N2CC(=O)O)=C\c3ccc(O)cc3
OpenEye OEToolkits 1.5.0	c1cc(ccc1\C=C/2\C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O

Name:

[(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
CHROMOPHORE (LYS-TYR-GLY)

ZINC:

ZINC000058631728

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).