BioLiP

PDB

BioLiP

PDB CCD ID:

Q0I

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N2 O3

InChI:

InChI=1S/C22H19ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h3-8,11-13,17H,2,9-10H2,1H3/t17-/m1/s1

InChIKey:

ODIAOSOAUUATBH-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl
CACTVS 3.385	CCC(=O)N(C(=O)[CH]1CCOc2ccc(Cl)cc12)c3cncc4ccccc34
ACDLabs 12.01	CCC(=O)N(c1cncc2ccccc21)C(=O)C1CCOc2ccc(Cl)cc21
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1cncc2c1cccc2)C(=O)C3CCOc4c3cc(cc4)Cl
CACTVS 3.385	CCC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc12)c3cncc4ccccc34

Name:

(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-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).