SEQ2FUN

BioLiP

PDB CCD ID: A1IOH
Number of entries in BioLiP: 2
Chemical formula: C32 H47 N O8
InChI: InChI=1S/C32H47NO8/c1-21-11-10-16-39-25(19-34)20-40-28-18-24(17-27(37-3)30(28)38-4)29(23-12-6-5-7-13-23)31(35)33-15-9-8-14-26(33)32(36)41-22(21)2/h10-11,17-18,21-23,25-26,29,34H,5-9,12-16,19-20H2,1-4H3/b11-10+/t21-,22-,25-,26+,29+/m1/s1
InChIKey: WLMNBLHLWBXHOW-CARBWLHASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1/C=C/CO[C@@H](COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O[C@@H]1C)C4CCCCC4)CO
CACTVS 3.385COc1cc2cc(OC[C@@H](CO)OC/C=C/[C@@H](C)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC
OpenEye OEToolkits 2.0.7CC1C=CCOC(COc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OC1C)C4CCCCC4)CO
CACTVS 3.385COc1cc2cc(OC[CH](CO)OCC=C[CH](C)[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC
Name:(2~{S},9~{S},12~{R},13~{R},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-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).