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BioLiP

PDB CCD ID: 0O1
Number of entries in BioLiP: 1
Chemical formula: C25 H31 N7 O
InChI: InChI=1S/C25H31N7O/c26-24-30-21-18(11-12-27-15-17-8-4-5-9-17)22-20(14-19(21)23(33)32-24)29-25(31-22)28-13-10-16-6-2-1-3-7-16/h1-3,6-7,14,17,27H,4-5,8-13,15H2,(H2,28,29,31)(H3,26,30,32,33)
InChIKey: RDFXKIVPJRMHKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N
CACTVS 3.370NC1=Nc2c(CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
Name:6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000095920854
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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