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BioLiP

PDB CCD ID: 62D
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N6 O
InChI: InChI=1S/C12H14N6O/c1-3-14-12-15-7-5-9-8(16-11(13-2)17-9)4-6(7)10(19)18-12/h4-5H,3H2,1-2H3,(H2,13,16,17)(H2,14,15,18,19)
InChIKey: SJNDGKATIKMROA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c3cc1nc(NC)nc1cc3N=C(NCC)N2
CACTVS 3.370CCNC1=Nc2cc3[nH]c(NC)nc3cc2C(=O)N1
OpenEye OEToolkits 1.7.2CCNC1=Nc2cc3c(cc2C(=O)N1)nc([nH]3)NC
Name:6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000098208528
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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