SEQ2FUN

BioLiP

PDB CCD ID: 0Z3
Number of entries in BioLiP: 1
Chemical formula: C26 H34 F3 N4 O3
InChI: InChI=1S/C26H33F3N4O3/c1-17(2)19-11-13-20(14-12-19)31-24(35)22(16-18-8-4-3-5-9-18)32-23(34)21(10-6-7-15-30)33-25(36)26(27,28)29/h3-5,8-9,11-14,17,21-22H,6-7,10,15-16,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/p+1/t21-,22-/m0/s1
InChIKey: SKWCLCMPIGFAOR-VXKWHMMOSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)c1ccc(cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F
CACTVS 3.341CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
ACDLabs 10.04O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])Cc2ccccc2
CACTVS 3.341CC(C)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
Name:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide
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).