SEQ2FUN

BioLiP

PDB CCD ID: A1IJH
Number of entries in BioLiP: 2
Chemical formula: C20 H22 Mg N10 O12 P2 S4 W
InChI: InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-6/t2*2-,3+,9-;;/m11../s1
InChIKey: TXTOFHXWJBZWPO-BURDSJQCSA-H
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[CH]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1
OpenEye OEToolkits 2.0.7C1C2C3=C(C4C(O2)NC5=C(N4)C(=O)NC(=N5)N)S[W]6(S3)SC7=C(S6)C8C(NC9=C(N8)C(=O)NC(=N9)N)OC7COP(=O)(O[Mg]OP(=O)(O1)O)O
OpenEye OEToolkits 2.0.7C1[C@@H]2C3=C([C@H]4[C@@H](O2)NC5=C(N4)C(=O)NC(=N5)N)S[W]6(S3)SC7=C(S6)[C@H]8[C@H](NC9=C(N8)C(=O)NC(=N9)N)O[C@@H]7COP(=O)(O[Mg]OP(=O)(O1)O)O
CACTVS 3.385NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1
Name:Tungstopterin cofactor
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).