SEQ2FUN

BioLiP

PDB CCD ID: 2YM
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N7 O
InChI: InChI=1S/C16H21N7O/c17-15-19-11-9-13-12(8-10(11)14(24)22-15)20-16(21-13)18-4-7-23-5-2-1-3-6-23/h8-9H,1-7H2,(H2,18,20,21)(H3,17,19,22,24)
InChIKey: BIGVTSCIEIRKFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC(=NC2=O)N
ACDLabs 12.01O=C4N=C(N)Nc2c4cc3nc(NCCN1CCCCC1)nc3c2
CACTVS 3.385NC1=NC(=O)c2cc3nc(NCCN4CCCCC4)[nH]c3cc2N1
Name:6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL: CHEMBL3298181
ZINC: ZINC000098208355
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).