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BioLiP

PDB CCD ID: R8K
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F2 N5 O3 S
InChI: InChI=1S/C19H19F2N5O3S/c1-30(28,29)25-17(27)19(21)9-26(8-18(19)5-2-6-18)16-14-12-4-3-11(20)7-13(12)24-15(14)22-10-23-16/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,25,27)(H,22,23,24)/t19-/m0/s1
InChIKey: KZZPVTBGUAEVQI-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)NC(=O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385C[S](=O)(=O)NC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34
CACTVS 3.385C[S](=O)(=O)NC(=O)[C@@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34
OpenEye OEToolkits 2.0.7CS(=O)(=O)NC(=O)C1(CN(CC12CCC2)c3c4c5ccc(cc5[nH]c4ncn3)F)F
OpenEye OEToolkits 2.0.7CS(=O)(=O)NC(=O)[C@]1(CN(CC12CCC2)c3c4c5ccc(cc5[nH]c4ncn3)F)F
Name:(8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide
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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