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BioLiP

PDB CCD ID: A5U
Number of entries in BioLiP: 1
Chemical formula: C11 H22 N2 O4
InChI: InChI=1S/C11H22N2O4/c1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6/h7H,12H2,1-6H3,(H,13,15)/t7-/m1/s1
InChIKey: UTWVEOUYCGZORL-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(C)(C)[C@@H](C(=O)OC)N
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(C)(C)C(C(=O)OC)N
CACTVS 3.385COC(=O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C
CACTVS 3.385COC(=O)[C@@H](N)C(C)(C)NC(=O)OC(C)(C)C
Name:methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
ZINC: ZINC000049587233
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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