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BioLiP Library

PDB CCD ID: 7VU
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N O2
InChI: InChI=1S/C12H17NO2/c1-3-13-11(12(14)15)8-10-6-4-9(2)5-7-10/h4-7,11,13H,3,8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKey: AWWFDZMDQNOGTL-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN[CH](Cc1ccc(C)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CCNC(Cc1ccc(cc1)C)C(=O)O
OpenEye OEToolkits 2.0.7CCN[C@@H](Cc1ccc(cc1)C)C(=O)O
CACTVS 3.385CCN[C@@H](Cc1ccc(C)cc1)C(O)=O
Name:(2S)-2-(ethylamino)-3-(4-methylphenyl)propanoic acid
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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