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BioLiP Library

PDB CCD ID: 621
Number of entries in BioLiP: 2
Chemical formula: C14 H25 N3 O6
InChI: InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1
InChIKey: XARLKHLSACMNTN-QWRGUYRKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)C
CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)CO
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)CO)NC(=O)C(CO)NC(=O)CNC(=O)C
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CO)NC(=O)CNC(C)=O)C(=O)CO
Name:N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide
ZINC: ZINC000058627065
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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