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BioLiP

PDB CCD ID: E2A
Number of entries in BioLiP: 1
Chemical formula: ?
InChI: InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1
InChIKey: GCPXSVVUBYVMMX-DYVFJYSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OCc2ccccc2
CACTVS 3.385COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OCc2ccccc2)C(=O)OC
OpenEye OEToolkits 2.0.7CC1(CCC(=O)C(C1)C(=O)OCc2ccccc2)C(=O)OC
Name:~{O}1-methyl ~{O}3-(phenylmethyl) (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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