SEQ2FUN

BioLiP

PDB CCD ID: NFT
Number of entries in BioLiP: 1
Chemical formula: C22 H29 F3 N4 O3 S
InChI: InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
InChIKey: QPXXBNKMAHUXBB-PMACEKPBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN
CACTVS 3.341CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCCN)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F
ACDLabs 10.04O=S(=O)(N)c2ccc(c1ccc(cc1)C(NC(C(=O)NCCN)CC(C)C)C(F)(F)F)cc2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCCN)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F
Name:N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE
DrugBank: DB08270
ZINC: ZINC000016051593
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).