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BioLiP Library

PDB CCD ID: A1L10
Number of entries in BioLiP: 1
Chemical formula: C27 H36 F N3 O2
InChI: InChI=1S/C27H36FN3O2/c1-20(2)18-33-24-10-6-21(7-11-24)16-29-26(32)31(17-22-4-8-23(28)9-5-22)25-12-15-30(3)19-27(25)13-14-27/h4-11,20,25H,12-19H2,1-3H3,(H,29,32)
InChIKey: KQRKHYJZSCKWTF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC34CC4)C
CACTVS 3.385CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]3CCN(C)CC34CC4)cc1
CACTVS 3.385CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[CH]3CCN(C)CC34CC4)cc1
OpenEye OEToolkits 2.0.7CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)[C@H]3CCN(CC34CC4)C
Name:1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
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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