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BioLiP

PDB CCD ID: 0UE
Number of entries in BioLiP: 7
Chemical formula: C25 H45 Fe N6 O8
InChI: InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3
InChIKey: SRMBQCVUAVULDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N@@](O2)C(=O|3)CCC(=O)NCCCCC[N@]1O4)N(CCCCCN)O5
ACDLabs 12.01O=C2NCCCCCN5O[Fe]314(ON(C(=O1)CC2)CCCCCNC(=O)CCC(=O3)N(O4)CCCCCN)O=C5C
OpenEye OEToolkits 1.7.6CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN
CACTVS 3.370CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N](O2)C(=O|3)CCC(=O)NCCCCC[N]1O4)N(CCCCCN)O5
Name:Ferrioxamine B
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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