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BioLiP

PDB CCD ID: A1IN2
Number of entries in BioLiP: 2
Chemical formula: C28 H39 N O7
InChI: InChI=1S/C28H39NO7/c1-32-23-18-21-19-24(33-2)26(23)35-15-9-8-14-34-16-17-36-28(31)22-12-6-7-13-29(22)27(30)25(21)20-10-4-3-5-11-20/h8-9,18-20,22,25H,3-7,10-17H2,1-2H3/b9-8+/t22-,25-/m0/s1
InChIKey: IJBSWRPOQSCZFA-WAVRRAJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OC/C=C/COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
CACTVS 3.385COc1cc2cc(OC)c1OCC=CCOCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
CACTVS 3.385COc1cc2cc(OC)c1OC\C=C\COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OCC=CCOCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC
Name:(2~{S},9~{S},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-3,10-dione
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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