SEQ2FUN

BioLiP

PDB CCD ID: A1CJQ
Number of entries in BioLiP: 3
Chemical formula: C30 H26 F N3 O5
InChI: InChI=1S/C30H26FN3O5/c1-20-14-27(34-39-20)30(37)33-24-9-5-8-21(15-24)11-13-29(36)32-25(18-35)16-23-10-12-28(26(31)17-23)38-19-22-6-3-2-4-7-22/h2-10,12,14-15,17,25,35H,16,18-19H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKey: KTXQMWHLAOWRAR-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3ccc(OCc4ccccc4)c(F)c3
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3ccc(c(c3)F)OCc4ccccc4)CO
CACTVS 3.385Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3ccc(OCc4ccccc4)c(F)c3
ACDLabs 14.52Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2ccc(OCc3ccccc3)c(F)c2)CO)ccc1
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3ccc(c(c3)F)OCc4ccccc4)CO
Name:N-{3-[3-({(2S)-1-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-2-yl}amino)-3-oxoprop-1-yn-1-yl]phenyl}-5-methyl-1,2-oxazole-3-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).