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BioLiP

PDB CCD ID: QTO
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F N4 O2
InChI: InChI=1S/C18H19FN4O2/c19-18(16(24)25)11-23(10-17(18)7-4-8-17)15-9-14(20-12-21-15)22-13-5-2-1-3-6-13/h1-3,5-6,9,12H,4,7-8,10-11H2,(H,24,25)(H,20,21,22)/t18-/m0/s1
InChIKey: SGZPNVIZJRFOKP-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@]1(F)CN(CC12CCC2)c3cc(Nc4ccccc4)ncn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Nc2cc(ncn2)N3CC4(CCC4)C(C3)(C(=O)O)F
ACDLabs 12.01O=C(O)C1(F)CN(CC21CCC2)c1cc(Nc2ccccc2)ncn1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Nc2cc(ncn2)N3C[C@@](C4(C3)CCC4)(C(=O)O)F
CACTVS 3.385OC(=O)[C]1(F)CN(CC12CCC2)c3cc(Nc4ccccc4)ncn3
Name:(8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
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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