SEQ2FUN

BioLiP

PDB CCD ID: DFM
Number of entries in BioLiP: 1
Chemical formula: C21 H24 F2 N3 O6 P
InChI: InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
InChIKey: KPMMESISHWWXNM-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(N)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(N)=O
ACDLabs 10.04FC(F)(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C)Cc2ccccc2)P(=O)(O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N
Name:N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE;
DIFLUOROMETHYLPHOSPHONIC ACID ANALOG
ChEMBL: CHEMBL196526
DrugBank: DB07651
ZINC: ZINC000013674405
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).