BioLiP

PDB

BioLiP

PDB CCD ID:

QGO

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl N3 O3

InChI:

InChI=1S/C23H22ClN3O3/c1-27(2)21(28)12-23(9-10-30-20-8-7-16(24)11-18(20)23)22(29)26-19-14-25-13-15-5-3-4-6-17(15)19/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,29)/t23-/m0/s1

InChIKey:

KPAUUUFZYYGHRE-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
ACDLabs 12.01	CN(C)C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CN(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	CN(C)C(=O)C[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CN(C)C(=O)CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

Name:

(4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-N-(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).