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BioLiP

PDB CCD ID: QZF
Number of entries in BioLiP: 2
Chemical formula: C18 H17 F N4 O2
InChI: InChI=1S/C18H17FN4O2/c19-18(16(24)25)9-23(8-17(18)6-3-7-17)15-13-11-4-1-2-5-12(11)22-14(13)20-10-21-15/h1-2,4-5,10H,3,6-9H2,(H,24,25)(H,20,21,22)/t18-/m1/s1
InChIKey: DRYOZRKBYUHNNN-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@](C5(C4)CCC5)(C(=O)O)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)ncnc3N4CC5(CCC5)C(C4)(C(=O)O)F
CACTVS 3.385OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
ACDLabs 12.01O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3ccccc3c12
CACTVS 3.385OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
Name:(8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-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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