SEQ2FUN

BioLiP

PDB CCD ID: 0WX
Number of entries in BioLiP: 1
Chemical formula: C24 H35 N7 O2
InChI: InChI=1S/C24H35N7O2/c32-23-19-14-20-22(30-24(29-20)26-8-9-31-10-12-33-13-11-31)18(21(19)27-16-28-23)6-7-25-15-17-4-2-1-3-5-17/h14,16-17,25H,1-13,15H2,(H2,26,29,30)(H,27,28,32)
InChIKey: OAKOZMGOTCCZPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c3cc5nc(NCCN1CCOCC1)nc5c(c3N=CN2)CCNCC4CCCCC4
OpenEye OEToolkits 1.7.6c1c2c(c(c3c1nc([nH]3)NCCN4CCOCC4)CCNCC5CCCCC5)N=CNC2=O
CACTVS 3.370O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12
Name:4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000098207883
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).