BioLiP

PDB

BioLiP

PDB CCD ID:

2EY

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N4 O2

InChI:

InChI=1S/C19H15ClN4O2/c1-12(17-11-24(23-22-17)14-8-6-13(20)7-9-14)26-18-10-19(25)21-16-5-3-2-4-15(16)18/h2-12H,1H3,(H,21,25)/t12-/m1/s1

InChIKey:

LFRJWANYLNAGSH-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H](c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3cccc4
OpenEye OEToolkits 1.7.6	CC(c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3cccc4
CACTVS 3.385	C[CH](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
CACTVS 3.385	C[C@@H](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
ACDLabs 12.01	O=C4Nc1ccccc1C(OC(c3nnn(c2ccc(Cl)cc2)c3)C)=C4

Name:

4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one

ZINC:

ZINC000095920568

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).