BioLiP

PDB

BioLiP

PDB CCD ID:

RR0

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl F N2 O2

InChI:

InChI=1S/C20H14ClFN2O2/c21-12-1-4-18-16(6-12)20(7-14(8-20)26-18)19(25)24-17-10-23-9-11-5-13(22)2-3-15(11)17/h1-6,9-10,14H,7-8H2,(H,24,25)/t14-,20-

InChIKey:

HANIMTZEYQYKPD-OYOVHJISSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc2c(NC(=O)C34CC(C3)Oc5ccc(Cl)cc45)cncc2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)cncc2NC(=O)C34CC(C3)Oc5c4cc(cc5)Cl
ACDLabs 12.01	Fc1ccc2c(c1)cncc2NC(=O)C12CC(C1)Oc1ccc(Cl)cc12

Name:

(2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-methano-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).