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BioLiP

PDB CCD ID: SII
Number of entries in BioLiP: 1
Chemical formula: C28 H34 F N5 O2
InChI: InChI=1S/C28H34FN5O2/c1-20(35)30-24-12-10-21(11-13-24)19-33-16-14-28(15-17-33)26(31-23-7-3-2-4-8-23)32-27(36)34(28)25-9-5-6-22(29)18-25/h5-6,9-13,18,23H,2-4,7-8,14-17,19H2,1H3,(H,30,35)(H,31,32,36)
InChIKey: VXIOVOURIXSOTD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5
ACDLabs 10.04Fc5cccc(N2C(=O)N=C(NC1CCCCC1)C23CCN(CC3)Cc4ccc(NC(=O)C)cc4)c5
CACTVS 3.341CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)cc1
Name:N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
ChEMBL: CHEMBL495087
ZINC: ZINC000039470958
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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