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BioLiP

PDB CCD ID: PTE
Number of entries in BioLiP: 10
Chemical formula: C20 H29 Mg N10 O14 P2 S4 W
InChI: InChI=1S/2C10H14N5O6PS2.Mg.2H2O.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);;2*1H2;/q;;+2;;;+1/p-3/t2*2-,3+,9-;;;;/m11..../s1
InChIKey: PZGYSZZGRVZGLK-MAAILCHMSA-K
SMILES:
SoftwareSMILES
CACTVS 3.385O.O.NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]4O[C@H]5NC6=C(N[C@H]5C(=C4S)S[W])C(=O)NC(=N6)N)C(=C3S)S)C(=O)N1
CACTVS 3.385O.O.NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]4O[CH]5NC6=C(N[CH]5C(=C4S)S[W])C(=O)NC(=N6)N)C(=C3S)S)C(=O)N1
OpenEye OEToolkits 2.0.7C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O[Mg]([OH2])([OH2])OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)S[W])S
OpenEye OEToolkits 2.0.7C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)O[P@](=O)(O)O[Mg]([OH2])([OH2])O[P@@](=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S[W])S
Name:TUNGSTOPTERIN COFACTOR
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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