BioLiP

PDB

BioLiP

PDB CCD ID:

QVJ

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl N3 O4

InChI:

InChI=1S/C23H22ClN3O4/c1-25-21(28)13-30-14-23(8-9-31-20-7-6-16(24)10-18(20)23)22(29)27-19-12-26-11-15-4-2-3-5-17(15)19/h2-7,10-12H,8-9,13-14H2,1H3,(H,25,28)(H,27,29)/t23-/m0/s1

InChIKey:

ZVIGUBNCYLIRDY-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)COC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385	CNC(=O)COC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01	CNC(=O)COCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CNC(=O)COCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

Name:

(4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]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).