SEQ2FUN

BioLiP

PDB CCD ID: A1IJC
Number of entries in BioLiP: 4
Chemical formula: C24 H29 F3 N2 O4 S
InChI: InChI=1S/C24H29F3N2O4S/c1-15(2)13-21(23(31)28-14-16(3)30)29-22(24(25,26)27)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34(4,32)33/h5-12,15,21-22,29H,13-14H2,1-4H3,(H,28,31)/t21-,22-/m0/s1
InChIKey: NZWQSEGBYPEJET-VXKWHMMOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC(C)=O
CACTVS 3.385CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC(C)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)NCC(=O)C)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NCC(=O)C)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F
Name:(2~{S})-4-methyl-~{N}-(2-oxidanylidenepropyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
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).