SEQ2FUN

BioLiP

PDB CCD ID: K33
Number of entries in BioLiP: 0
Chemical formula: C26 H51 N O15 P2
InChI: InChI=1S/C26H51NO15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(30)27-23-24(31)25(42-44(35,36)37)19(16-28)40-26(23)38-17-20-18(29)14-15-22(39-20)41-43(32,33)34/h18-20,22-26,28-29,31H,2-17H2,1H3,(H,27,30)(H2,32,33,34)(H2,35,36,37)/t18-,19+,20-,22+,23+,24-,25-,26-/m1/s1
InChIKey: RLOUQIAPEYIPKB-RYYOIEMHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OC1CCC(O)C(COC2OC(CO)C(OP(=O)(O)O)C(O)C2NC(=O)CCCCCCCCCCCCC)O1
CACTVS 3.385CCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](CO)O[CH]1OC[CH]2O[CH](CC[CH]2O)O[P](O)(O)=O
CACTVS 3.385CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@H](CO)O[C@H]1OC[C@H]2O[C@H](CC[C@H]2O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OCC2C(CCC(O2)OP(=O)(O)O)O)CO)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@H]1OC[C@@H]2[C@@H](CC[C@@H](O2)OP(=O)(O)O)O)CO)OP(=O)(O)O)O
Name:2,3-dideoxy-6-O-[2-deoxy-4-O-phosphono-2-(tetradecanoylamino)-alpha-L-gulopyranosyl]-1-O-phosphono-beta-D-threo-hexopyranose
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).