SEQ2FUN

BioLiP

PDB CCD ID: A1JKC
Number of entries in BioLiP: 1
Chemical formula: C30 H46 N8 O33 V6
InChI: InChI=1S/2C15H23N4O10.13O.6V/c2*20-3-9-11(25)12(26)13(27)14(29-9)28-4-8-1-19(18-17-8)2-10(24)16-15(5-21,6-22)7-23;;;;;;;;;;;;;;;;;;;/h2*1,9,11-14,20,25-27H,2-7H2,(H,16,24);;;;;;;;;;;;;;;;;;;/q2*+3;;;;;;;;;;;;;+2;;;;;;/t2*9-,11+,12+,13-,14-;;;;;;;;;;;;;;;;;;;/m11.................../s1
InChIKey: WGDAXUJCJKRWCR-DZQLIPTBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(nnn1CC(=O)NC23C[O+]4[V]567(=O)O[V]891(=O)[O+2]55%10%11[V]44(=O)(O8)O[V]558(=O)[O+]9CC9(C[O+]1[V]%10(=O)(O6)([O+]5C9)O[V]%11(=O)(O8)([O+]7C2)[O+]4C3)NC(=O)Cn1cc(nn1)COC1C(C(C(C(O1)CO)O)O)O)COC1C(C(C(C(O1)CO)O)O)O
OpenEye OEToolkits 2.0.7c1c(nnn1CC(=O)NC23C[O+]4[V]567(=O)O[V]891(=O)[O+2]55%10%11[V]44(=O)(O8)O[V]558(=O)[O+]9CC9(C[O+]1[V]%10(=O)(O6)([O+]5C9)O[V]%11(=O)(O8)([O+]7C2)[O+]4C3)NC(=O)Cn1cc(nn1)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH](OCc2cn(CC(=O)NC34C[O+]5[V]678(=O)O[V]9%10%11(=O)O[V]5%12%13(=O)O[V]%14%15%16(=O)O[V]%17(=O)(O[V]%18(=O)(O6)([O+]9CC(C[O+]%10%14)(C[O+]%15%18)NC(=O)Cn%19cc(CO[CH]%20O[CH](CO)[CH](O)[CH](O)[CH]%20O)nn%19)[O++]7%11%12%16%17)([O+]8C3)[O+]%13C4)nn2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](OCc2cn(CC(=O)NC34C[O+]5[V]678(=O)O[V]9%10%11(=O)O[V]5%12%13(=O)O[V]%14%15%16(=O)O[V]%17(=O)(O[V]%18(=O)(O6)([O+]9CC(C[O+]%10%14)(C[O+]%15%18)NC(=O)Cn%19cc(CO[C@@H]%20O[C@H](CO)[C@H](O)[C@H](O)[C@H]%20O)nn%19)[O++]7%11%12%16%17)([O+]8C3)[O+]%13C4)nn2)[C@H](O)[C@@H](O)[C@H]1O
Name:Hexavanadate (V6-Man) polyoxometalate
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).