BioLiP

PDB

BioLiP

PDB CCD ID:

QM9

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O2

InChI:

InChI=1S/C19H16ClN3O2/c20-13-5-6-17-15(9-13)19(21,7-8-25-17)18(24)23-16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8,21H2,(H,23,24)/t19-/m0/s1

InChIKey:

RPJBJMKATYTDKW-IBGZPJMESA-N

SMILES:

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

Name:

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