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BioLiP

PDB CCD ID: 2YV
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N6 O
InChI: InChI=1S/C17H16N6O/c18-16-20-12-9-14-13(8-11(12)15(24)23-16)21-17(22-14)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,19,21,22)(H3,18,20,23,24)
InChIKey: IGMWKNNADHYQOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c3cc1nc(nc1cc3N=C(N)N2)NCCc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
CACTVS 3.385NC1=Nc2cc3nc(NCCc4ccccc4)[nH]c3cc2C(=O)N1
Name:6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL: CHEMBL4474826
ZINC: ZINC000087722342
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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