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BioLiP

PDB CCD ID: S1M
Number of entries in BioLiP: 1
Chemical formula: C9 H14 N2 O4
InChI: InChI=1S/C9H14N2O4/c1-6(12)11-4-3-10-9(14)7(11)5-8(13)15-2/h7H,3-5H2,1-2H3,(H,10,14)/t7-/m0/s1
InChIKey: XXDJRDKSNTXOKT-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCNC(=O)[C@@H]1CC(=O)OC
CACTVS 3.385COC(=O)C[C@@H]1N(CCNC1=O)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCNC(=O)C1CC(=O)OC
CACTVS 3.385COC(=O)C[CH]1N(CCNC1=O)C(C)=O
Name:methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
ZINC: ZINC000000545533
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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