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BioLiP

PDB CCD ID: 8WS
Number of entries in BioLiP: 3
Chemical formula: C11 H21 N3 O3
InChI: InChI=1S/C11H21N3O3/c1-8(15)13-7-5-4-6-10(11(17)12-3)14-9(2)16/h10H,4-7H2,1-3H3,(H,12,17)(H,13,15)(H,14,16)/t10-/m0/s1
InChIKey: RWBIXQSLRNBRKV-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](CCCCNC(C)=O)NC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)NCCCC[C@@H](C(=O)NC)NC(=O)C
OpenEye OEToolkits 1.7.6CC(=O)NCCCCC(C(=O)NC)NC(=O)C
CACTVS 3.385CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O
Name:(2S)-2,6-diacetamido-N-methyl-hexanamide
ZINC: ZINC000056870888
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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