SEQ2FUN

BioLiP

PDB CCD ID: AFQ
Number of entries in BioLiP: 2
Chemical formula: C18 H25 N7 O
InChI: InChI=1S/C18H25N7O/c1-20-18-22-13-8-12-14(23-17(19)25-16(12)26)11(15(13)24-18)6-7-21-9-10-4-2-3-5-10/h8,10,21H,2-7,9H2,1H3,(H2,20,22,24)(H3,19,23,25,26)
InChIKey: OTRZFAIJJHPZSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCC4)c2n1)N
ACDLabs 10.04O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCC4CCCC4
OpenEye OEToolkits 1.5.0CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCC4)N=C(NC3=O)N
Name:6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000058638975
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).