BioLiP

PDB

BioLiP

PDB CCD ID:

OO6

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N2 O2

InChI:

InChI=1S/C20H17ClN2O2/c1-12-11-25-18-7-6-14(21)8-16(18)19(12)20(24)23-17-10-22-9-13-4-2-3-5-15(13)17/h2-10,12,19H,11H2,1H3,(H,23,24)/t12-,19-/m1/s1

InChIKey:

SGXOKACJPFKOBB-CWTRNNRKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl
ACDLabs 12.01	Clc1ccc2OCC(C)C(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	C[CH]1COc2ccc(Cl)cc2[CH]1C(=O)Nc3cncc4ccccc34
CACTVS 3.385	C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CC1COc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl

Name:

(3S,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-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).