BioLiP

PDB

BioLiP

PDB CCD ID:

R2L

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N3 O2

InChI:

InChI=1S/C17H18ClN3O2/c1-10-14(19-2)8-20-9-15(10)21-17(22)12-5-6-23-16-4-3-11(18)7-13(12)16/h3-4,7-9,12,19H,5-6H2,1-2H3,(H,21,22)/t12-/m1/s1

InChIKey:

BKFTUQOQWCYOPO-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1c(NC)cncc1NC(=O)C1CCOc2ccc(Cl)cc21
CACTVS 3.385	CNc1cncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c1C
OpenEye OEToolkits 2.0.7	Cc1c(cncc1NC(=O)[C@@H]2CCOc3c2cc(cc3)Cl)NC
OpenEye OEToolkits 2.0.7	Cc1c(cncc1NC(=O)C2CCOc3c2cc(cc3)Cl)NC
CACTVS 3.385	CNc1cncc(NC(=O)[CH]2CCOc3ccc(Cl)cc23)c1C

Name:

(4R)-6-chloro-N-[4-methyl-5-(methylamino)pyridin-3-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).