SEQ2FUN

BioLiP

PDB CCD ID: OUF
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N3 O4
InChI: InChI=1S/C22H27N3O4/c1-16(2)28-13-7-11-25(14-17-8-6-12-29-17)22(27)23-20-15-24(3)21(26)19-10-5-4-9-18(19)20/h4-6,8-10,12,15-16H,7,11,13-14H2,1-3H3,(H,23,27)
InChIKey: AWGPPDHJJBIGAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)OCCCN(Cc1occc1)C(=O)NC2=CN(C)C(=O)c3ccccc23
OpenEye OEToolkits 2.0.7CC(C)OCCCN(Cc1ccco1)C(=O)NC2=CN(C(=O)c3c2cccc3)C
ACDLabs 12.01O=C1c2ccccc2C(=CN1C)NC(=O)N(CCCOC(C)C)Cc1ccco1
Name:N-[(furan-2-yl)methyl]-N'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-N-{3-[(propan-2-yl)oxy]propyl}urea
ZINC: ZINC000006932475
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).