SEQ2FUN

BioLiP

PDB CCD ID: E89
Number of entries in BioLiP: 3
Chemical formula: C18 H17 N5 O2
InChI: InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)
InChIKey: UKRVQKUVWNDGMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1
ACDLabs 10.04O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(OC)cc4)N
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3
Name:6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
ChEMBL: CHEMBL487739
DrugBank: DB07704
ZINC: ZINC000016051688
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).