BioLiP

PDB

BioLiP

PDB CCD ID:

G9W

Number of entries in BioLiP:

Chemical formula:

C16 H19 N O2

InChI:

InChI=1S/C16H19NO2/c1-9(2)14-7-13-12(8-19-14)15-10(3)5-4-6-11(15)16(18)17-13/h4-6,9,14H,7-8H2,1-3H3,(H,17,18)/t14-/m1/s1

InChIKey:

IJUFQFXULPPVLY-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cccc2c1C3=C(CC(OC3)C(C)C)NC2=O
OpenEye OEToolkits 1.7.6	Cc1cccc2c1C3=C(C[C@@H](OC3)C(C)C)NC2=O
ACDLabs 12.01	O=C2c1c(c(ccc1)C)C3=C(N2)CC(OC3)C(C)C
CACTVS 3.370	CC(C)[CH]1CC2=C(CO1)c3c(C)cccc3C(=O)N2
CACTVS 3.370	CC(C)[C@H]1CC2=C(CO1)c3c(C)cccc3C(=O)N2

Name:

(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one

ZINC:

ZINC000210419930

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).