SEQ2FUN

BioLiP

PDB CCD ID: A1IOD
Number of entries in BioLiP: 2
Chemical formula: C31 H45 N O9
InChI: InChI=1S/C31H45NO9/c1-20-25(34)13-9-15-39-23(18-33)19-40-27-17-22(16-26(37-2)29(27)38-3)28(21-10-5-4-6-11-21)30(35)32-14-8-7-12-24(32)31(36)41-20/h9,13,16-17,20-21,23-25,28,33-34H,4-8,10-12,14-15,18-19H2,1-3H3/b13-9+/t20-,23-,24+,25+,28+/m1/s1
InChIKey: OORFHMIPOAXXDM-MLAXXWBISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H](/C=C/CO[C@@H](COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)CO)O
OpenEye OEToolkits 2.0.7CC1C(C=CCOC(COc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)CO)O
CACTVS 3.385COc1cc2cc(OC[C@@H](CO)OC\C=C\[C@H](O)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC
CACTVS 3.385COc1cc2cc(OC[CH](CO)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-18-(hydroxymethyl)-22,23-dimethoxy-12-methyl-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, Lydia 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).