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BioLiP

PDB CCD ID: 55P
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N O2
InChI: InChI=1S/C12H17NO2/c1-9(12(14)15)7-11(13)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)/t9-,11-/m1/s1
InChIKey: TVHNWAKCVXFPNB-MWLCHTKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(CC(Cc1ccccc1)N)C(=O)O
CACTVS 3.385C[CH](C[CH](N)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2C[C@H](C[C@H](Cc1ccccc1)N)C(=O)O
ACDLabs 12.01NC(CC(C(=O)O)C)Cc1ccccc1
CACTVS 3.385C[C@H](C[C@@H](N)Cc1ccccc1)C(O)=O
Name:(2R,4R)-4-amino-2-methyl-5-phenylpentanoic acid
ZINC: ZINC000137373675
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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