BioLiP

PDB

BioLiP

PDB CCD ID:

U7R

Number of entries in BioLiP:

Chemical formula:

C22 H21 F N4 O4 S

InChI:

InChI=1S/C22H21FN4O4S/c1-26-12-19(18-11-15(32(3,29)30)5-7-21(18)31-2)17-10-14(4-6-16(17)22(26)28)20-13-27(9-8-23)25-24-20/h4-7,10-13H,8-9H2,1-3H3

InChIKey:

UPJSJOPWDGOEFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3OC)S(C)(=O)=O)c2c1
CACTVS 3.385	COc1ccc(cc1C2=CN(C)C(=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OC)S(=O)(=O)C

Name:

(4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one

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).