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BioLiP

PDB CCD ID: RDM
Number of entries in BioLiP: 2
Chemical formula: C12 H15 N O3
InChI: InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKey: CNQZAOFOKXXEOB-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NC(CCc1ccccc1)C(=O)O
CACTVS 3.385CC(=O)N[C@H](CCc1ccccc1)C(O)=O
CACTVS 3.385CC(=O)N[CH](CCc1ccccc1)C(O)=O
ACDLabs 12.01C(c1ccccc1)CC(C(=O)O)NC(=O)C
OpenEye OEToolkits 2.0.6CC(=O)N[C@H](CCc1ccccc1)C(=O)O
Name:(2R)-2-(acetylamino)-4-phenylbutanoic acid
ZINC: ZINC000000135380
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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