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BioLiP

PDB CCD ID: R9J
Number of entries in BioLiP: 4
Chemical formula: C11 H15 N O2
InChI: InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)
InChIKey: SDRDMLFVFFTPAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(cc1)C)NC(C)(C)C(O)=O
CACTVS 3.385Cc1ccc(NC(C)(C)C(O)=O)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)NC(C)(C)C(=O)O
Name:2-methyl-N-(4-methylphenyl)-L-alanine
ZINC: ZINC000008702850
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)(download the PDF file).
  • 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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