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BioLiP Library

PDB CCD ID: 9DZ
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N2 O
InChI: InChI=1S/C13H20N2O/c1-9-6-10(2)8-11(7-9)4-3-5-12(14)13(15)16/h6-8,12H,3-5,14H2,1-2H3,(H2,15,16)/t12-/m0/s1
InChIKey: IJXWDSBVULACAL-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)cc(CCC[C@H](N)C(N)=O)c1
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)CCC[C@@H](C(=O)N)N)C
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)CCCC(C(=O)N)N)C
CACTVS 3.385Cc1cc(C)cc(CCC[CH](N)C(N)=O)c1
Name:(2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide
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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