BioLiP

PDB

BioLiP

PDB CCD ID:

1IQ

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O3

InChI:

InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1

InChIKey:

CABMTIJINOIHOD-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
ACDLabs 10.04	O=C(O)c2c(nc1ccccc1c2)C3=NC(C(=O)N3)(C(C)C)C
OpenEye OEToolkits 1.5.0	CC(C)C1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
CACTVS 3.341	CC(C)[C]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O
CACTVS 3.341	CC(C)[C@@]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O

Name:

2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)QUINOLINE-3-CARBOXYLIC ACID;
IMAZAQUIN

ChEMBL:

CHEMBL1229742

DrugBank:

DB04582

ZINC:

ZINC000003851892

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).