BioLiP

PDB

BioLiP

PDB CCD ID:

QIM

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N2 O4 S

InChI:

InChI=1S/C20H17ClN2O4S/c1-28(25,26)14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-27-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1

InChIKey:

ULOCCHXCKCKCRD-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl
CACTVS 3.385	C[S](=O)(=O)c1ccc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c2c1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl
CACTVS 3.385	C[S](=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1
ACDLabs 12.01	CS(=O)(=O)c1cc2c(cc1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21

Name:

(4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-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).