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BioLiP Library

PDB CCD ID: 1IQ
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
ACDLabs 10.04O=C(O)c2c(nc1ccccc1c2)C3=NC(C(=O)N3)(C(C)C)C
OpenEye OEToolkits 1.5.0CC(C)C1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
CACTVS 3.341CC(C)[C]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(O)=O
CACTVS 3.341CC(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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