SEQ2FUN

BioLiP

PDB CCD ID: 1YX
Number of entries in BioLiP: 3
Chemical formula: C19 H27 F N4 O4 S
InChI: InChI=1S/C19H27FN4O4S/c1-12(2)29(26,27)21-10-16-9-18(23-28-16)14-4-5-19(17(20)8-14)24-7-6-15(11-24)22-13(3)25/h4-5,8,12,15-16,21H,6-7,9-11H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
InChIKey: XCANXEILGPMNGT-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)S(=O)(=O)NC[C@@H]1CC(=NO1)c2ccc(c(c2)F)N3CC[C@@H](C3)NC(=O)C
ACDLabs 12.01O=C(NC3CCN(c2c(F)cc(C1=NOC(C1)CNS(=O)(=O)C(C)C)cc2)C3)C
CACTVS 3.385CC(C)[S](=O)(=O)NC[C@@H]1CC(=NO1)c2ccc(N3CC[C@@H](C3)NC(C)=O)c(F)c2
OpenEye OEToolkits 1.7.6CC(C)S(=O)(=O)NCC1CC(=NO1)c2ccc(c(c2)F)N3CCC(C3)NC(=O)C
CACTVS 3.385CC(C)[S](=O)(=O)NC[CH]1CC(=NO1)c2ccc(N3CC[CH](C3)NC(C)=O)c(F)c2
Name:N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide
ChEMBL: CHEMBL3109791
ZINC: ZINC000095921016
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).