SEQ2FUN

BioLiP

PDB CCD ID: G0B
Number of entries in BioLiP: 0
Chemical formula: C29 H64 N18 O13
InChI: InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/p+6/t5-,6+,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+/m1/s1
InChIKey: PKRWVRYPYSMBDP-OBAWDCFYSA-T
SMILES:
SoftwareSMILES
ACDLabs 12.01O(C2C(OC1OC(CNC(=[NH2+])\N)C(O)C(O)C1NC(=[NH2+])\N)C(NC(=[NH2+])\N)CC(NC(=[NH2+])\N)C2O)C4OC(C(OC3OC(CNC(=[NH2+])\N)C(O)C(O)C3NC(=[NH2+])\N)C4O)CO
OpenEye OEToolkits 1.7.2C1C(C(C(C(C1NC(=[NH2+])N)OC2C(C(C(C(O2)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O)O)NC(=[NH2+])N
C1[C@H]([C@@H]([C@H]([C@H]([C@H]1NC(=[NH2+])N)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O)O)NC(=[NH2+])N
CACTVS 3.370NC(=[NH2+])NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](C[CH](NC(N)=[NH2+])[CH]3O[CH]4O[CH](CNC(N)=[NH2+])[CH](O)[CH](O)[CH]4NC(N)=[NH2+])NC(N)=[NH2+])[CH](NC(N)=[NH2+])[CH](O)[CH]1O
NC(=[NH2+])NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](C[C@H](NC(N)=[NH2+])[C@@H]3O[C@H]4O[C@@H](CNC(N)=[NH2+])[C@H](O)[C@@H](O)[C@@H]4NC(N)=[NH2+])NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]1O
Name:
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).