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BioLiP Library

PDB CCD ID: 86U
Number of entries in BioLiP: 4
Chemical formula: C16 H17 F2 N3 O2
InChI: InChI=1S/C16H17F2N3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
InChIKey: AULNDINGOXSVFS-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c2c(cc(c1F)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3
CACTVS 3.385Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1F
CACTVS 3.385Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=O)c2cc1F
OpenEye OEToolkits 2.0.6c1c2c(cc(c1F)F)N=CN(C2=O)CCCC3C(=O)CCCN3
Name:6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-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)(download the PDF file).
  • 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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