SEQ2FUN

BioLiP

PDB CCD ID: A1I5Y
Number of entries in BioLiP: 3
Chemical formula: C28 H41 N O7
InChI: InChI=1S/C28H41NO7/c1-19-18-34-14-9-15-35-26-23(32-2)16-21(17-24(26)33-3)25(20-10-5-4-6-11-20)27(30)29-13-8-7-12-22(29)28(31)36-19/h16-17,19-20,22,25H,4-15,18H2,1-3H3/t19-,22+,25+/m1/s1
InChIKey: GOWQAYJSFBHTMX-WPWBMXPQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1COCCCOc2c(cc(cc2OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)OC
CACTVS 3.385COc1cc2cc(OC)c1OCCCOC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
CACTVS 3.385COc1cc2cc(OC)c1OCCCOC[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
OpenEye OEToolkits 2.0.7CC1COCCCOc2c(cc(cc2OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)OC
Name:(2~{S},9~{S},12~{R})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-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).