BioLiP

PDB

BioLiP

PDB CCD ID:

QIB

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N2 O3

InChI:

InChI=1S/C19H15ClN2O3/c20-13-5-6-17-15(9-13)19(24,7-8-25-17)18(23)22-16-11-21-10-12-3-1-2-4-14(12)16/h1-6,9-11,24H,7-8H2,(H,22,23)/t19-/m0/s1

InChIKey:

QFIUTQBIZOZBNY-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O
ACDLabs 12.01	Clc1ccc2OCCC(O)(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	O[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385	O[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34

Name:

(4S)-6-chloro-4-hydroxy-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).