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BioLiP

PDB CCD ID: RGF
Number of entries in BioLiP: 1
Chemical formula: C18 H17 F N4 O2
InChI: InChI=1S/C18H17FN4O2/c19-10-2-3-11-13(6-10)22-15-14(11)16(21-9-20-15)23-7-12(17(24)25)18(8-23)4-1-5-18/h2-3,6,9,12H,1,4-5,7-8H2,(H,24,25)(H,20,21,22)/t12-/m0/s1
InChIKey: RJMONMRVOQBIPJ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34
CACTVS 3.385OC(=O)[C@@H]1CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(C5(C4)CCC5)C(=O)O
ACDLabs 12.01O=C(O)C1CN(CC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H](C5(C4)CCC5)C(=O)O
Name:(8S)-6-(7-fluoro-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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