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BioLiP

PDB CCD ID: FE9
Number of entries in BioLiP: 15
Chemical formula: C21 H23 Fe N6 O13 P S
InChI: InChI=1S/C19H22N6O10P.2CO.Fe.H2O.H2S/c1-7-9(3-4-26)22-16(29)8(2)14(7)35-36(31,32)33-5-10-12(27)13(28)18(34-10)25-6-21-11-15(25)23-19(20)24-17(11)30;2*1-2;;;/h6,10,12-13,18,27-28H,3,5H2,1-2H3,(H5,20,22,23,24,29,30,31,32);;;;2*1H2/q;2*+1;+5;;/p-3/t10-,12-,13-,18-;;;;;/m1...../s1
InChIKey: AEHOAZNVUAGELD-VPXBKTNXSA-K
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C2CC(=O)[Fe+2](N2C(=O)C(=C1OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O)C)(C#[O+])(C#[O+])(O)S
CACTVS 3.385CC1=C(O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C
OpenEye OEToolkits 1.7.6CC1=C2CC(=O)[Fe+2](N2C(=O)C(=C1OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O)C)(C#[O+])(C#[O+])(O)S
CACTVS 3.385CC1=C(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C
Name:iron-guanylyl pyridinol 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)(download the PDF file).
  • 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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