BioLiP

PDB

BioLiP

PDB CCD ID:

P9O

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N3 O2

InChI:

InChI=1S/C18H18ClN3O2/c19-12-1-2-17-14(7-12)13(4-6-24-17)18(23)22-16-10-21-8-11-3-5-20-9-15(11)16/h1-2,7-8,10,13,20H,3-6,9H2,(H,22,23)/t13-/m1/s1

InChIKey:

MLMSDXNATONIOS-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cncc4c3CNCC4
CACTVS 3.385	Clc1ccc2OCC[CH](C(=O)Nc3cncc4CCNCc34)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cncc4c3CNCC4
CACTVS 3.385	Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4CCNCc34)c2c1
ACDLabs 12.01	Clc1ccc2OCCC(c2c1)C(=O)Nc1cncc2CCNCc21

Name:

(4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-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).