BioLiP

PDB

BioLiP

PDB CCD ID:

QKB

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl F N2 O2

InChI:

InChI=1S/C19H14ClFN2O2/c20-12-2-4-18-16(7-12)14(5-6-25-18)19(24)23-17-10-22-9-11-1-3-13(21)8-15(11)17/h1-4,7-10,14H,5-6H2,(H,23,24)/t14-/m1/s1

InChIKey:

YVSNGUCAHVBFFA-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl
CACTVS 3.385	Fc1ccc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c2c1
OpenEye OEToolkits 2.0.7	c1cc2cncc(c2cc1F)NC(=O)C3CCOc4c3cc(cc4)Cl
ACDLabs 12.01	Fc1cc2c(cc1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21
CACTVS 3.385	Fc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1

Name:

(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-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).