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BioLiP

PDB CCD ID: S0R
Number of entries in BioLiP: 14
Chemical formula: C13 H17 N O3
InChI: InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKey: POLGZPYHEPOBFG-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)O)NC(=O)c1ccccc1
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)O)NC(=O)c1ccccc1
Name:(2S)-2-benzamido-4-methyl-pentanoic acid
ChEMBL: CHEMBL22902
ZINC: ZINC000000399556
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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