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BioLiP

PDB CCD ID: A1IN5
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N O6
InChI: InChI=1S/C27H37NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h4,9,17-19,21,24H,3,5-8,10-16H2,1-2H3/b9-4+/t21-,24-/m0/s1
InChIKey: LGIBIJZRDLLUMG-FLLOMAORSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2cc(OC)c1OCC=CCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OCC=CCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC
OpenEye OEToolkits 2.0.7COc1cc2cc(c1OC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
CACTVS 3.385COc1cc2cc(OC)c1OC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
Name:(2~{S},9~{S},14~{E})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-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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