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BioLiP

PDB CCD ID: RD6
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Br F N4 O2
InChI: InChI=1S/C18H16BrFN4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23)/t18-/m0/s1
InChIKey: RIJVOOFUJLZCSA-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34
CACTVS 3.385OC(=O)[C@@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)[nH]c3c2c(ncn3)N4CC5(CCC5)C(C4)(C(=O)O)F
ACDLabs 12.01O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3cc(Br)ccc3c12
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)[nH]c3c2c(ncn3)N4C[C@@](C5(C4)CCC5)(C(=O)O)F
Name:(8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-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)(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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