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BioLiP

PDB CCD ID: ZYA
Number of entries in BioLiP: 1
Chemical formula: C21 H23 F N2 O5
InChI: InChI=1S/C21H23FN2O5/c1-14(19(26)12-22)23-20(27)18(11-15-7-9-17(25)10-8-15)24-21(28)29-13-16-5-3-2-4-6-16/h2-10,14,18,25H,11-13H2,1H3,(H,23,27)(H,24,28)/t14-,18-/m0/s1
InChIKey: RYABQRLJLIHDIP-KSSFIOAISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(=O)CF)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc2ccccc2
CACTVS 3.370C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(=O)CF
CACTVS 3.370C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(=O)CF
ACDLabs 12.01FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccc(O)cc2)C
OpenEye OEToolkits 1.7.0CC(C(=O)CF)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2ccccc2
Name:BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE;
Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxobutan-2-yl]-L-tyrosinamide
ChEMBL: CHEMBL68828
DrugBank: DB08775
ZINC: ZINC000026272137
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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