BioLiP

PDB

BioLiP

PDB CCD ID:

QWL

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl2 F N3 O

InChI:

InChI=1S/C19H14Cl2FN3O/c20-15-6-14-12(3-4-24-17(14)7-16(15)21)19(26)25-18-9-23-8-10-1-2-11(22)5-13(10)18/h1-2,5-9,12,24H,3-4H2,(H,25,26)/t12-/m1/s1

InChIKey:

NUXDKRDLDDGPBW-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cncc(c2cc1F)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl
CACTVS 3.385	Fc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1
ACDLabs 12.01	Fc1cc2c(cc1)cncc2NC(=O)C1CCNc2cc(Cl)c(Cl)cc21
CACTVS 3.385	Fc1ccc2cncc(NC(=O)[CH]3CCNc4cc(Cl)c(Cl)cc34)c2c1

Name:

(4R)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

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).