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BioLiP

PDB CCD ID: W6Q
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N2 O2
InChI: InChI=1S/C13H20N2O2/c1-8-4-5-9(2)11(6-8)7-15-13(17)12(16)10(3)14/h4-6,10,12,16H,7,14H2,1-3H3,(H,15,17)/t10-,12+/m0/s1
InChIKey: VHLSQFGLCXFUNO-CMPLNLGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)CNC(=O)[C@@H]([C@H](C)N)O)C
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)CNC(=O)C(C(C)N)O)C
CACTVS 3.385C[CH](N)[CH](O)C(=O)NCc1cc(C)ccc1C
CACTVS 3.385C[C@H](N)[C@@H](O)C(=O)NCc1cc(C)ccc1C
Name:(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
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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