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BioLiP

PDB CCD ID: 188
Number of entries in BioLiP: 1
Chemical formula: C14 H14 Fe N2 O3 S2
InChI: InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17;/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19);/q;+2/p-2/t9-,10+,13-;/m1./s1
InChIKey: ZSCWPMBACNZOHT-CLNWDJMDSA-L
SMILES:
SoftwareSMILES
CACTVS 3.385CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe]OC2=O
OpenEye OEToolkits 2.0.7C[N]12C3CSC1C4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O
OpenEye OEToolkits 2.0.7C[N@@]12[C@H]3CS[C@@H]1[C@H]4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O
CACTVS 3.385CN1[C@H]2CS[C@@H]1[C@H]3CSC(=N3)c4ccccc4O[Fe]OC2=O
Name:PYOCHELIN FE(III)
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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