BioLiP

PDB

BioLiP

PDB CCD ID:

QP6

Number of entries in BioLiP:

Chemical formula:

C20 H16 F2 N2 O3

InChI:

InChI=1S/C20H16F2N2O3/c1-26-20(6-7-27-18-15(20)8-13(21)9-16(18)22)19(25)24-17-11-23-10-12-4-2-3-5-14(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1

InChIKey:

RMXNRMBUTBCRQX-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4
OpenEye OEToolkits 2.0.7	COC1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	CO[C]1(CCOc2c(F)cc(F)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385	CO[C@]1(CCOc2c(F)cc(F)cc12)C(=O)Nc3cncc4ccccc34
ACDLabs 12.01	Fc1cc(F)c2OCCC(OC)(c2c1)C(=O)Nc1cncc2ccccc21

Name:

(4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-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).