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BioLiP

PDB CCD ID: D5R
Number of entries in BioLiP: 1
Chemical formula: C14 H22 O5
InChI: InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m1/s1
InChIKey: KLZBEQAKBDGOQP-OTYXRUKQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC
OpenEye OEToolkits 2.0.7C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)C(=O)OC
CACTVS 3.385COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
CACTVS 3.385COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C
Name:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
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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