BioLiP

PDB

BioLiP

PDB CCD ID:

QQ6

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N2 O S

InChI:

InChI=1S/C19H15ClN2OS/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1

InChIKey:

UTAUZKDGXZMBJU-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2SCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
CACTVS 3.385	Clc1ccc2SCC[CH](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCSc4c3cc(cc4)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCSc4c3cc(cc4)Cl
ACDLabs 12.01	Clc1ccc2SCCC(c2c1)C(=O)Nc1cncc2ccccc21

Name:

(4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzothiopyran-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).