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BioLiP

PDB CCD ID: MS7
Number of entries in BioLiP: 4
Chemical formula: C17 H20 N2 O2
InChI: InChI=1S/C17H20N2O2/c1-19-17(20)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3,(H,19,20)/t16-/m0/s1
InChIKey: ZMTWQALRHGTUHL-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
ACDLabs 12.01O=C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2
OpenEye OEToolkits 1.7.0CNC(=O)C(Cc1ccc(cc1)OCc2ccccc2)N
CACTVS 3.370CNC(=O)[CH](N)Cc1ccc(OCc2ccccc2)cc1
OpenEye OEToolkits 1.7.0CNC(=O)[C@H](Cc1ccc(cc1)OCc2ccccc2)N
Name:O-benzyl-N-methyl-L-tyrosinamide
ZINC: ZINC000034307122
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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