BioLiP

PDB

BioLiP

PDB CCD ID:

R87

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl F N2 O3

InChI:

InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-2-13(21)9-16(18)20)19(25)24-17-11-23-10-12-8-14(22)3-4-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1

InChIKey:

FQAWNARVGLFFLT-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)F
ACDLabs 12.01	Fc1ccc2c(c1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
CACTVS 3.385	CO[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc(F)ccc34
OpenEye OEToolkits 2.0.7	CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)F
CACTVS 3.385	CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc(F)ccc34

Name:

(4S)-6-chloro-N-(7-fluoroisoquinolin-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).