BioLiP

PDB

BioLiP

PDB CCD ID:

QF2

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O5

InChI:

InChI=1S/C17H19N3O5/c1-23-13-4-10(5-14-16(13)25-9-24-14)7-20(12-2-3-12)8-11-6-15(21)19-17(22)18-11/h4-6,12H,2-3,7-9H2,1H3,(H2,18,19,21,22)

InChIKey:

PUMQGUSCXBWFJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc2c1OCO2)CN(CC3=CC(=O)NC(=O)N3)C4CC4
CACTVS 3.385	COc1cc(CN(CC2=CC(=O)NC(=O)N2)C3CC3)cc4OCOc14

Name:

6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione

ZINC:

ZINC000048286063

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).