BioLiP

PDB

BioLiP

PDB CCD ID:

U59

Number of entries in BioLiP:

Chemical formula:

C25 H25 F N4 O4 S

InChI:

InChI=1S/C25H25FN4O4S/c1-29-13-22(21-12-18(35(2,32)33)6-8-24(21)34-15-16-3-4-16)20-11-17(5-7-19(20)25(29)31)23-14-30(10-9-26)28-27-23/h5-8,11-14,16H,3-4,9-10,15H2,1-2H3

InChIKey:

HMQNRXOXMRPDAO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3OCC3CC3)S(C)(=O)=O)c2c1
CACTVS 3.385	CN1C=C(c2cc(ccc2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn(CCF)nn5
OpenEye OEToolkits 2.0.7	CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C

Name:

(4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-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).