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BioLiP

PDB CCD ID: A1IOF
Number of entries in BioLiP: 2
Chemical formula: C31 H45 N O8
InChI: InChI=1S/C31H45NO8/c1-20-19-39-27-18-23(17-26(36-3)29(27)37-4)28(22-11-6-5-7-12-22)30(34)32-15-9-8-13-24(32)31(35)40-21(2)25(33)14-10-16-38-20/h10,14,17-18,20-22,24-25,28,33H,5-9,11-13,15-16,19H2,1-4H3/b14-10+/t20-,21-,24+,25+,28+/m1/s1
InChIKey: GBAZELAFJDJGFT-DOMCBWBMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](/C=C/CO1)O)C)C4CCCCC4
CACTVS 3.385COc1cc2cc(OC[C@@H](C)OC\C=C\[C@H](O)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC
OpenEye OEToolkits 2.0.7CC1COc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OC(C(C=CCO1)O)C)C4CCCCC4
CACTVS 3.385COc1cc2cc(OC[CH](C)OCC=C[CH](O)[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC
Name:(2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-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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