SEQ2FUN

BioLiP

PDB CCD ID: 0WW
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N6 O S
InChI: InChI=1S/C23H28N6OS/c30-22-18-11-19-21(29-23(28-19)25-13-16-7-4-10-31-16)17(20(18)26-14-27-22)8-9-24-12-15-5-2-1-3-6-15/h4,7,10-11,14-15,24H,1-3,5-6,8-9,12-13H2,(H2,25,28,29)(H,26,27,30)
InChIKey: YNWRNLSOYRMCNY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(sc1)CNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O
CACTVS 3.370O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCc5sccc5)nc4cc12
ACDLabs 12.01O=C1c2cc4nc(nc4c(c2N=CN1)CCNCC3CCCCC3)NCc5sccc5
Name:4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000095920790
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).