BioLiP

PDB

BioLiP

PDB CCD ID:

DFQ

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl2 F N2 O2

InChI:

InChI=1S/C21H17Cl2FN2O2/c1-12(20-16(22)5-6-17(24)21(20)23)28-15-4-7-18-14(10-15)9-13(11-26-18)3-8-19(27)25-2/h3-12H,1-2H3,(H,25,27)/b8-3+/t12-/m1/s1

InChIKey:

WADWCVLVMLDBOV-STWLFGJUSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CNC(=O)C=Cc1cnc2ccc(O[CH](C)c3c(Cl)ccc(F)c3Cl)cc2c1
CACTVS 3.352	CNC(=O)\C=C\c1cnc2ccc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)cc2c1
ACDLabs 11.02	Clc1ccc(F)c(Cl)c1C(Oc2ccc3ncc(cc3c2)\C=C\C(=O)NC)C
OpenEye OEToolkits 1.7.0	CC(c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3)C=CC(=O)NC
OpenEye OEToolkits 1.7.0	C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3)/C=C/C(=O)NC

Name:

(2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide;
(E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-quinolin-3-yl}-n-methyl-acrylamide

ZINC:

ZINC000045364177

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).