SEQ2FUN

BioLiP

PDB CCD ID: V1S
Number of entries in BioLiP: 3
Chemical formula: C28 H38 F N5 O3
InChI: InChI=1S/C28H38FN5O3/c1-3-28(36,37)12-6-4-5-7-22(32-26(35)21-17-27(21)13-15-34(2)16-14-27)24-23(18-30)31-25(33-24)19-8-10-20(29)11-9-19/h8-11,21-22,36-37H,3-7,12-17H2,1-2H3,(H,31,33)(H,32,35)/t21-,22+/m1/s1
InChIKey: HQQQLMWKYHVCDC-YADHBBJMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1c(nc(n1)c2ccc(cc2)F)C(NC(C4C3(CCN(C)CC3)C4)=O)CCCCCC(CC)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4
CACTVS 3.385CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)C3CC34CCN(CC4)C)(O)O
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)[C@H]3CC34CCN(CC4)C)(O)O
Name:(1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).