SEQ2FUN

BioLiP

PDB CCD ID: AAQ
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N7 O
InChI: InChI=1S/C19H21N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h2-6,9,22H,7-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)
InChIKey: OCMHTFVKOKFMET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4ccccc4
OpenEye OEToolkits 1.5.0CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N
CACTVS 3.341CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N
Name:6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000058631387
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).