SEQ2FUN

BioLiP

PDB CCD ID: A1IR6
Number of entries in BioLiP: 8
Chemical formula: C26 H59 N O29 P4
InChI: InChI=1S/C26H59NO29P4/c27-5-3-1-2-4-6-49-57(41,42)50-9-17(31)24(38)18(32)10-53-59(45,46)54-13-21(35)26(40)22(36)14-56-60(47,48)55-12-20(34)25(39)19(33)11-52-58(43,44)51-8-16(30)23(37)15(29)7-28/h15-26,28-40H,1-14,27H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25-,26+/m0/s1
InChIKey: RCKXLZVGBDVNAH-XRRZROOQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCCCCO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO
OpenEye OEToolkits 2.0.7C(CCCOP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O)CCN
OpenEye OEToolkits 2.0.7C(CCCOP(=O)(O)OCC(C(C(COP(=O)(O)OCC(C(C(COP(=O)(O)OCC(C(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O)O)O)O)O)CCN
CACTVS 3.385NCCCCCCO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO
Name:(Ribitol-phosphate)4-(CH2)6-NH2;
[(2S,3S,4R)-5-[[(2S,3R,4R)-5-[[(2S,3R,4R)-5-[6-azanylhexoxy(oxidanyl)phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl] [(2R,3S,4S)-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
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).