SEQ2FUN

BioLiP

PDB CCD ID: 9TU
Number of entries in BioLiP: 1
Chemical formula: C16 H19 F3 N4 O4
InChI: InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-5-3-4-10(8-11)9-27-14(26)21-7-2-1-6-12(20)13(24)25/h3-5,8,12H,1-2,6-7,9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1
InChIKey: JHAONYPOHPLZAQ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1cccc(c1)C2(N=N2)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C2(N=N2)C(F)(F)F)COC(=O)NCCCCC(C(=O)O)N
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C2(N=N2)C(F)(F)F)COC(=O)NCCCC[C@@H](C(=O)O)N
ACDLabs 12.01c2(cc(C1(N=N1)C(F)(F)F)ccc2)COC(=O)NCCCCC(N)C(O)=O
CACTVS 3.385N[CH](CCCCNC(=O)OCc1cccc(c1)C2(N=N2)C(F)(F)F)C(O)=O
Name:N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
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).