BioLiP

PDB

BioLiP

PDB CCD ID:

RSL

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N2 O4 S

InChI:

InChI=1S/C18H15ClN2O4S/c1-26(23,24)25-15-5-6-16-13(9-15)10-20-11-17(16)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22)

InChIKey:

DLGHRHRFJGLPSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)OS(C)(=O)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Oc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl
CACTVS 3.385	C[S](=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

Name:

4-[2-(3-chlorophenyl)acetamido]isoquinolin-7-yl methanesulfonate

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).