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BioLiP

PDB CCD ID: A1IN9
Number of entries in BioLiP: 2
Chemical formula: C31 H45 N O7
InChI: InChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1
InChIKey: DJTFXBXJBYJSQO-YSNFPQGISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC=CCOCCCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4
CACTVS 3.385COc1cc2cc(OCCCOC/C=C/C[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC
CACTVS 3.385COc1cc2cc(OCCCOCC=CC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC
OpenEye OEToolkits 2.0.7C[C@@H]1C/C=C/COCCCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4
Name:(2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-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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