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BioLiP

PDB CCD ID: OQQ
Number of entries in BioLiP: 2
Chemical formula: C19 H17 F3 N6 O
InChI: InChI=1S/C19H17F3N6O/c1-24-18-25-13-8-12-14(26-17(23)28-16(12)29)11(15(13)27-18)7-4-9-2-5-10(6-3-9)19(20,21)22/h2-3,5-6,8H,4,7H2,1H3,(H2,24,25,27)(H3,23,26,28,29)
InChIKey: ZWUPQNLDYYEWTK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1[nH]c2cc3c(c(c2n1)CCc4ccc(cc4)C(F)(F)F)NC(=NC3=O)N
CACTVS 3.385CNc1[nH]c2cc3C(=O)N=C(N)Nc3c(CCc4ccc(cc4)C(F)(F)F)c2n1
Name:6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
6-azanyl-2-(methylamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,5-dihydroimidazo[4,5-g]quinazolin-8-one
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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